NOSCAPINE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: R05DA07
UNII: 8V32U4AOQU

Structure
InChI Key AKNNEGZIBPJZJG-MSOLQXFVSA-N
Smile COc1ccc2c(c1OC)C(=O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C
InChI
InChI=1S/C22H23NO7/c1-23-8-7-11-9-14-20(29-10-28-14)21(27-4)15(11)17(23)18-12-5-6-13(25-2)19(26-3)16(12)22(24)30-18/h5-6,9,17-18H,7-8,10H2,1-4H3/t17-,18+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H23NO7
Molecular Weight 413.43
AlogP 2.88
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 75.69
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C19
- 400.3 - - -
Enzyme Cytochrome P450 Cytochrome P450 family 2 Cytochrome P450 family 2C Cytochrome P450 2C9
- 8177.3 - - -
Enzyme Hydrolase
- - - - 21.57
Enzyme Transferase
- - - - 29.95
Structural protein
- 170000 1860-144000 - 44
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC22 family of organic cation and anion transporters
- 2600 - - -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC47 family of multidrug and toxin extrusion transporters
- 34500 - - 13.4

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Multiple Myeloma 1 D009101 ClinicalTrials
Leukemia, Lymphocytic, Chronic, B-Cell 1 D015451 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 128-62-1
ChEBI 73237
ChEMBL CHEMBL364713
DrugBank DB06174
DrugCentral 1973
EPA CompTox DTXSID4023385
FDA SRS 8V32U4AOQU
Human Metabolome Database HMDB33439
Guide to Pharmacology 10212
KEGG C09592
PDB 08N
PubChem 275196
SureChEMBL SCHEMBL4559
ZINC ZINC000019418974
CONTENTS