Details of the Drug

General Information of Drug (ID: DMEYMHB)

Drug Name
NSC-303812
Synonyms
Aphidicolin; (+)-Aphidicolin; (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol; 192TJ6PP19; 38966-21-1; 9,15-Cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol, 3,17-dihydroxy-4-methyl-, (3alpha,4alpha,5alpha,17alpha)-; BRN 4689958; CCRIS 1783; CHEBI:2766; CHEMBL29711; ICI 69653; MLS000069677; NSC 234714; NSC-234714; NSC-351140; NSC234714; SMR000058538; UNII-192TJ6PP19
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 338.5
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C20H34O4
IUPAC Name
(1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol
Canonical SMILES
CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO)O
InChI
InChI=1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
InChIKey
NOFOAYPPHIUXJR-APNQCZIXSA-N
Cross-matching ID
PubChem CID
457964
ChEBI ID
CHEMBL29711
CAS Number
38966-21-1
INTEDE ID
DR1777
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Cytochrome P450 3A4 (CYP3A4)
Main DME 		DE4LYSA CP3A4_HUMAN Substrate [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The mechanism of aphidicolin bioinactivation by rat liver in vitro systems. Xenobiotica. 1990 Mar;20(3):273-87.