Synonyms: | |
Status: | Approved (1974) |
Entry Type: | Small molecule |
Molecule Category: | Parent |
ATC: | L01DB01 |
UNII: | 80168379AG |
InChI Key | AOJJSUZBOXZQNB-TZSSRYMLSA-N |
---|---|
Smile | |
InChI |
|
Property Name | Value |
---|---|
Molecular Formula | C27H29NO11 |
Molecular Weight | 543.53 |
AlogP | 0.0 |
Hydrogen Bond Acceptor | 12.0 |
Hydrogen Bond Donor | 6.0 |
Number of Rotational Bond | 5.0 |
Polar Surface Area | 206.07 |
Molecular species | BASE |
Aromatic Rings | 2.0 |
Heavy Atoms | 39.0 |
Property Name | Value | Unit | Method |
---|---|---|---|
log P (octanol-water) | 1.27 | - | EXP |
Henry's Law Constant | 2.23E-23 | atm-m3/mole | EST |
Atmospheric OH Rate Constant | 1.45E-10 | cm3/molecule-sec | EST |
Melting Point | 229-231 | deg C | EXP |
Water Solubility | 92.8 | mg/L | EST |
Vapor Pressure | 8.99E-25 | mm Hg | EST |
Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
---|---|---|---|---|---|---|
Enzyme
Hydrolase
|
- | 900-2400 | - | - | - | |
Enzyme
Isomerase
|
- | 1200-3800 | - | - | 0-72 | |
Enzyme
Kinase
Protein Kinase
Other protein kinase group
Other protein kinase AUR family
|
- | 40 | - | - | - | |
Enzyme
Oxidoreductase
|
- | 150-300 | - | - | - | |
Enzyme
Protease
Metallo protease
Metallo protease MAM clan
Metallo protease M10A subfamily
|
- | 1100 | - | - | - | |
Enzyme
Transferase
|
- | 73000 | - | - | - | |
Enzyme
|
- | 1200-3800 | - | - | 0-72 | |
Epigenetic regulator
Writer
DNA methyltransferase
|
- | 3000 | - | - | 70 | |
Membrane receptor
Family A G protein-coupled receptor
Small molecule receptor (family A GPCR)
Nucleotide-like receptor (family A GPCR)
Purine receptor
|
- | - | - | - | 7 | |
Transcription factor
|
120 | - | - | - | - | |
Transporter
Electrochemical transporter
SLC superfamily of solute carriers
SLC21/SLCO family of organic anion transporting polypeptides
|
- | 41000 | - | 38000 | 27-54 | |
Transporter
Primary active transporter
ATP-binding cassette
ABCC subfamily
|
- | 19000 | - | - | - | |
Unclassified protein
|
- | 80760 | - | 3451 | - |
Mesh Heading | Maximum Phase | Mesh ID | Reference |
---|---|---|---|
Neoplasms | 4 | D009369 | ClinicalTrials |
Leukemia-Lymphoma, Adult T-Cell | 3 | D015459 | ClinicalTrials |
Peritoneal Neoplasms | 3 | D010534 | ClinicalTrials |
Postoperative Nausea and Vomiting | 3 | D020250 | ClinicalTrials |
Hodgkin Disease | 3 | D006689 | ClinicalTrials |
Leukemia, Biphenotypic, Acute | 3 | D015456 | ClinicalTrials |
Lymphoma, T-Cell, Peripheral | 3 | D016411 | ClinicalTrials |
Carcinoma, Hepatocellular | 3 | D006528 | ClinicalTrials |
Hepatoblastoma | 3 | D018197 | ClinicalTrials |
Ovarian Neoplasms | 3 | D010051 | ClinicalTrials |
Leukemia, Biphenotypic, Acute | 3 | D015456 | ClinicalTrials |
Precursor Cell Lymphoblastic Leukemia-Lymphoma | 3 | D054198 | ClinicalTrials |
Precursor Cell Lymphoblastic Leukemia-Lymphoma | 3 | D054198 | ClinicalTrials |
Immunoblastic Lymphadenopathy | 3 | D007119 | ClinicalTrials |
Urinary Bladder Neoplasms | 3 | D001749 | ClinicalTrials |
Neutropenia | 3 | D009503 | ClinicalTrials |
Brain Neoplasms | 3 | D001932 | ClinicalTrials |
Peritoneal Neoplasms | 3 | D010534 | ClinicalTrials |
Urinary Bladder Neoplasms | 3 | D001749 | ClinicalTrials |
Fallopian Tube Neoplasms | 3 | D005185 | ClinicalTrials |
Liver Neoplasms | 3 | D008113 | ClinicalTrials |
Breast Neoplasms | 3 | D001943 | ClinicalTrials |
Lymphoma, Large B-Cell, Diffuse | 3 | D016403 | ClinicalTrials |
Lymphoma, Follicular | 3 | D008224 | ClinicalTrials |
Liver Neoplasms | 3 | D008113 | ClinicalTrials |
Choroid Plexus Neoplasms | 3 | D016545 | ClinicalTrials |
Sarcoma, Kaposi | 3 | D012514 | ClinicalTrials |
Breast Neoplasms | 3 | D001943 | ClinicalTrials |
Ovarian Neoplasms | 3 | D010051 | ClinicalTrials |
Leiomyosarcoma | 3 | D007890 | ClinicalTrials |
Hodgkin Disease | 3 | D006689 | ClinicalTrials |
Endometrial Neoplasms | 3 | D016889 | ClinicalTrials |
Lymphohistiocytosis, Hemophagocytic | 3 | D051359 | ClinicalTrials |
Leukemia | 3 | D007938 | ClinicalTrials |
Neuroblastoma | 3 | D009447 | ClinicalTrials |
Osteosarcoma | 3 | D012516 | ClinicalTrials |
Sarcoma | 3 | D012509 | ClinicalTrials |
Ovarian Neoplasms | 3 | D010051 | ClinicalTrials |
Lymphoma, Non-Hodgkin | 3 | D008228 | ClinicalTrials |
Carcinoma | 3 | D002277 | ClinicalTrials |
Multiple Myeloma | 3 | D009101 | ClinicalTrials |
Kidney Neoplasms | 3 | D007680 | ClinicalTrials |
Kidney Neoplasms | 3 | D007680 | ClinicalTrials |
Precursor Cell Lymphoblastic Leukemia-Lymphoma | 3 | D054198 | ClinicalTrials |
Lymphoma | 3 | D008223 | ClinicalTrials |
Small Cell Lung Carcinoma | 3 | D055752 | ClinicalTrials |
Triple Negative Breast Neoplasms | 3 | D064726 | ClinicalTrials |
Endometrial Neoplasms | 3 | D016889 | ClinicalTrials |
Waldenstrom Macroglobulinemia | 3 | D008258 | ClinicalTrials |
Inflammatory Breast Neoplasms | 3 | D058922 | ClinicalTrials |
Lymphoma, Mantle-Cell | 3 | D020522 | ClinicalTrials |
Sarcoma | 3 | D012509 | ClinicalTrials |
Breast Neoplasms | 3 | D001943 | ClinicalTrials |
Ovarian Neoplasms | 3 | D010051 | ClinicalTrials |
Retinoblastoma | 3 | D012175 | ClinicalTrials |
Leukemia, Biphenotypic, Acute | 3 | D015456 | ClinicalTrials |
Leukemia, Lymphocytic, Chronic, B-Cell | 3 | D015451 | ClinicalTrials |
Lymphoma, Follicular | 3 | D008224 | ClinicalTrials |
Sarcoma, Ewing | 3 | D012512 | ClinicalTrials |
Fallopian Tube Neoplasms | 3 | D005185 | ClinicalTrials |
Urinary Bladder Neoplasms | 3 | D001749 | ClinicalTrials |
Granuloma, Lethal Midline | 3 | D006103 | ClinicalTrials |
Neuroendocrine Tumors | 2 | D018358 | ClinicalTrials |
Leukemia, Lymphoid | 2 | D007945 | ClinicalTrials |
Glioblastoma | 2 | D005909 | ClinicalTrials |
Carcinoma, Adenoid Cystic | 2 | D003528 | ClinicalTrials |
Burkitt Lymphoma | 2 | D002051 | ClinicalTrials |
Mesothelioma | 2 | D008654 | ClinicalTrials |
Oligodendroglioma | 2 | D009837 | ClinicalTrials |
Oligodendroglioma | 2 | D009837 | ClinicalTrials |
Prostatic Neoplasms | 2 | D011471 | ClinicalTrials |
Carcinoma, Renal Cell | 2 | D002292 | ClinicalTrials |
Mesothelioma | 2 | D008654 | ClinicalTrials |
Astrocytoma | 2 | D001254 | ClinicalTrials |
Pancreatic Neoplasms | 2 | D010190 | ClinicalTrials |
Rhabdomyosarcoma | 2 | D012208 | ClinicalTrials |
Lymphoma, Large-Cell, Anaplastic | 2 | D017728 | ClinicalTrials |
Nasopharyngeal Neoplasms | 2 | D009303 | ClinicalTrials |
Cholangiocarcinoma | 2 | D018281 | ClinicalTrials |
Leukemia, Plasma Cell | 2 | D007952 | ClinicalTrials |
Lymphoma, AIDS-Related | 2 | D016483 | ClinicalTrials |
Hereditary Breast and Ovarian Cancer Syndrome | 2 | D061325 | ClinicalTrials |
Myelodysplastic Syndromes | 2 | D009190 | ClinicalTrials |
Leukemia, Myeloid, Acute | 2 | D015470 | ClinicalTrials |
Carcinoma, Non-Small-Cell Lung | 2 | D002289 | ClinicalTrials |
Optic Nerve Glioma | 2 | D020339 | ClinicalTrials |
Carcinoma, Intraductal, Noninfiltrating | 2 | D002285 | ClinicalTrials |
Ganglioneuroblastoma | 2 | D018305 | ClinicalTrials |
Stomach Neoplasms | 2 | D013274 | ClinicalTrials |
Blast Crisis | 2 | D001752 | ClinicalTrials |
Stomach Neoplasms | 2 | D013274 | ClinicalTrials |
Thyroid Neoplasms | 2 | D013964 | ClinicalTrials |
Carcinosarcoma | 2 | D002296 | ClinicalTrials |
Uterine Cervical Neoplasms | 2 | D002583 | ClinicalTrials |
Salivary Gland Neoplasms | 2 | D012468 | ClinicalTrials |
Prostatic Neoplasms, Castration-Resistant | 2 | D064129 | ClinicalTrials |
Lymphoma, T-Cell | 2 | D016399 | ClinicalTrials |
Astrocytoma | 2 | D001254 | ClinicalTrials |
Wilms Tumor | 2 | D009396 | ClinicalTrials |
Hemangiosarcoma | 2 | D006394 | ClinicalTrials |
Urethral Neoplasms | 1 | D014523 | ClinicalTrials |
Lymphoma, B-Cell | 1 | D016393 | ClinicalTrials |
Lymphoma, T-Cell, Cutaneous | 1 | D016410 | ClinicalTrials |
Hematologic Diseases | 1 | D006402 | ClinicalTrials |
Thymoma | 1 | D013945 | ClinicalTrials |
Thymoma | 1 | D013945 | ClinicalTrials |
Melanoma | 1 | D008545 | ClinicalTrials |
Melanoma | 1 | D008545 | ClinicalTrials |
Neoplasm Metastasis | 1 | D009362 | ClinicalTrials |
Glioma | 1 | D005910 | ClinicalTrials |
Carcinoma, Pancreatic Ductal | 1 | D021441 | ClinicalTrials |
Lung Neoplasms | 1 | D008175 | ClinicalTrials |
Bone Neoplasms | 1 | D001859 | ClinicalTrials |
Castleman Disease | 1 | D005871 | ClinicalTrials |
Breast Neoplasms, Male | 1 | D018567 | ClinicalTrials |
Amyloidosis | 1 | D000686 | ClinicalTrials |
Breast Carcinoma In Situ | 1 | D000071960 | ClinicalTrials |
Resources | Reference |
---|---|
CAS NUMBER | 23214-92-8 |
ChEBI | 28748 |
ChEMBL | CHEMBL53463 |
DrugBank | DB00997 |
DrugCentral | 960 |
EPA CompTox | DTXSID8021480 |
FDA SRS | 80168379AG |
Human Metabolome Database | HMDB0015132 |
Guide to Pharmacology | 7069 |
KEGG | C01661 |
PDB | DM2 |
PharmGKB | PA449412 |
PubChem | 31703 |
SureChEMBL | SCHEMBL3243 |
ZINC | ZINC000003918087 |