| Trade Names: | |
| Synonyms: | |
| Status: | Approved (1988) |
| Entry Type: | Small molecule |
| Molecule Category: | Parent Prodrug |
| ATC: | L01AA06 |
| UNII: | UM20QQM95Y |
Structure
| InChI Key | HOMGKSMUEGBAAB-UHFFFAOYSA-N |
|---|---|
| Smile | |
| InChI |
|
Physicochemical Descriptors
| Property Name | Value |
|---|---|
| Molecular Formula | C7H15Cl2N2O2P |
| Molecular Weight | 261.09 |
| AlogP | 1.88 |
| Hydrogen Bond Acceptor | 2.0 |
| Hydrogen Bond Donor | 1.0 |
| Number of Rotational Bond | 5.0 |
| Polar Surface Area | 41.57 |
| Molecular species | NEUTRAL |
| Aromatic Rings | 0.0 |
| Heavy Atoms | 14.0 |
Experimental and Estimated Properties
| Property Name | Value | Unit | Method |
|---|---|---|---|
| log P (octanol-water) | 0.86 | - | EXP |
| Henry's Law Constant | 1.36E-11 | atm-m3/mole | EST |
| Atmospheric OH Rate Constant | 4.28E-11 | cm3/molecule-sec | EST |
| Melting Point | 39-41 | deg C | EXP |
| Water Solubility | 3780 | mg/L | EST |
| Vapor Pressure | 2.98E-05 | mm Hg | EST |
Pharmacology
| Action | Mechanism of Action | Reference |
|---|---|---|
| INHIBITOR | DNA inhibitor |
| Targets | EC50(nM) | IC50(nM) | Kd(nM) | Ki(nM) | Inhibition(%) | |
|---|---|---|---|---|---|---|
|
Enzyme
Hydrolase
|
- | - | - | - | 1.699 | |
|
Enzyme
Transferase
|
- | - | - | - | 7.562 | |
|
Epigenetic regulator
Eraser
Histone deacetylase
HDAC class IIb
|
- | - | - | - | -11.24--6.53 |
Indications
| Mesh Heading | Maximum Phase | Mesh ID | Reference |
|---|---|---|---|
| Testicular Neoplasms | 4 | D013736 | ClinicalTrials |
| Testicular Neoplasms | 4 | D013736 | ClinicalTrials |
| Neoplasms | 4 | D009369 | ClinicalTrials |
| Precursor Cell Lymphoblastic Leukemia-Lymphoma | 3 | D054198 | ClinicalTrials |
| Carcinoma | 3 | D002277 | ClinicalTrials |
| Lymphoma, Large B-Cell, Diffuse | 3 | D016403 | ClinicalTrials |
| Sarcoma | 3 | D012509 | ClinicalTrials |
| Sarcoma | 3 | D012509 | ClinicalTrials |
| Lymphoma, Follicular | 3 | D008224 | ClinicalTrials |
| Sarcoma, Ewing | 3 | D012512 | ClinicalTrials |
| Hodgkin Disease | 3 | D006689 | ClinicalTrials |
| Kidney Neoplasms | 3 | D007680 | ClinicalTrials |
| Teratoma | 3 | D013724 | ClinicalTrials |
| Uterine Cervical Neoplasms | 3 | D002583 | ClinicalTrials |
| Ovarian Neoplasms | 3 | D010051 | ClinicalTrials |
| Lung Neoplasms | 3 | D008175 | ClinicalTrials |
| Hodgkin Disease | 3 | D006689 | ClinicalTrials |
| Endometrial Neoplasms | 3 | D016889 | ClinicalTrials |
| Lymphoma, Follicular | 3 | D008224 | ClinicalTrials |
| Leiomyosarcoma | 3 | D007890 | ClinicalTrials |
| Liposarcoma | 3 | D008080 | ClinicalTrials |
| Neurilemmoma | 3 | D009442 | ClinicalTrials |
| Sarcoma, Synovial | 3 | D013584 | ClinicalTrials |
| Histiocytoma | 3 | D051642 | ClinicalTrials |
| Sarcoma, Alveolar Soft Part | 3 | D018234 | ClinicalTrials |
| Fibrosarcoma | 3 | D005354 | ClinicalTrials |
| Neoplasms, Germ Cell and Embryonal | 3 | D009373 | ClinicalTrials |
| Dermatofibrosarcoma | 3 | D018223 | ClinicalTrials |
| Precursor T-Cell Lymphoblastic Leukemia-Lymphoma | 3 | D054218 | ClinicalTrials |
| Fibrosarcoma | 3 | D005354 | ClinicalTrials |
| Hemangiosarcoma | 3 | D006394 | ClinicalTrials |
| Liposarcoma | 3 | D008080 | ClinicalTrials |
| Osteosarcoma | 3 | D012516 | ClinicalTrials |
| Neoplasms, Germ Cell and Embryonal | 3 | D009373 | ClinicalTrials |
| Leukemia | 3 | D007938 | ClinicalTrials |
| Lymphoma | 3 | D008223 | ClinicalTrials |
| Neuroblastoma | 3 | D009447 | ClinicalTrials |
| Small Cell Lung Carcinoma | 3 | D055752 | ClinicalTrials |
| Rhabdomyosarcoma | 3 | D012208 | ClinicalTrials |
| Carcinoma, Non-Small-Cell Lung | 3 | D002289 | ClinicalTrials |
| Lymphoma, Non-Hodgkin | 3 | D008228 | ClinicalTrials |
| Sarcoma | 3 | D012509 | ClinicalTrials |
| Lymphoma, T-Cell, Peripheral | 3 | D016411 | ClinicalTrials |
| Fallopian Tube Neoplasms | 3 | D005185 | ClinicalTrials |
| Retroviridae Infections | 3 | D012192 | ClinicalTrials |
| Leukemia, Biphenotypic, Acute | 3 | D015456 | ClinicalTrials |
| Pheochromocytoma | 3 | D010673 | ClinicalTrials |
| Mediastinal Neoplasms | 3 | D008479 | ClinicalTrials |
| Central Nervous System Neoplasms | 3 | D016543 | ClinicalTrials |
| Precursor Cell Lymphoblastic Leukemia-Lymphoma | 3 | D054198 | ClinicalTrials |
| Precursor Cell Lymphoblastic Leukemia-Lymphoma | 3 | D054198 | ClinicalTrials |
| Fallopian Tube Neoplasms | 3 | D005185 | ClinicalTrials |
| Rhabdomyosarcoma, Embryonal | 2 | D018233 | ClinicalTrials |
| Lymphoma, B-Cell | 2 | D016393 | ClinicalTrials |
| Uterine Neoplasms | 2 | D014594 | ClinicalTrials |
| Lymphoma, AIDS-Related | 2 | D016483 | ClinicalTrials |
| Lymphoma, Mantle-Cell | 2 | D020522 | ClinicalTrials |
| Penile Neoplasms | 2 | D010412 | ClinicalTrials |
| Peritoneal Neoplasms | 2 | D010534 | ClinicalTrials |
| Leukemia, Myeloid, Acute | 2 | D015470 | ClinicalTrials |
| Urethral Neoplasms | 2 | D014523 | ClinicalTrials |
| Pancreatic Neoplasms | 2 | D010190 | ClinicalTrials |
| Breast Neoplasms | 2 | D001943 | ClinicalTrials |
| Lymphoma, Large-Cell, Anaplastic | 2 | D017728 | ClinicalTrials |
| Wilms Tumor | 2 | D009396 | ClinicalTrials |
| Nasopharyngeal Neoplasms | 2 | D009303 | ClinicalTrials |
| Burkitt Lymphoma | 2 | D002051 | ClinicalTrials |
| Rhabdomyosarcoma, Alveolar | 2 | D018232 | ClinicalTrials |
| Urinary Bladder Neoplasms | 2 | D001749 | ClinicalTrials |
| Myeloproliferative Disorders | 1 | D009196 | ClinicalTrials |
| Myelodysplastic Syndromes | 1 | D009190 | ClinicalTrials |
| Neoplasms, Plasma Cell | 1 | D054219 | ClinicalTrials |
| Multiple Myeloma | 1 | D009101 | ClinicalTrials |
| Neoplasm Metastasis | 1 | D009362 | ClinicalTrials |
Related Entries
Side Effects from Label
Side Effects (PT)
Adverse Reactions
System Organ Classification (SOC)
Cross References
| Resources | Reference |
|---|---|
| CAS NUMBER | 3778-73-2 |
| ChEBI | 5864 |
| ChEMBL | CHEMBL1024 |
| DrugBank | DB01181 |
| DrugCentral | 1421 |
| EPA CompTox | DTXSID7020760 |
| FDA SRS | UM20QQM95Y |
| Human Metabolome Database | HMDB15312 |
| Guide to Pharmacology | 7201 |
| KEGG | C07047 |
| PharmGKB | PA449964 |
| PubChem | 3690 |
| SureChEMBL | SCHEMBL4885 |
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