Details of the Drug

General Information of Drug (ID: DMU5TZD)

Drug Name
Co-152791
Indication
Disease Entry ICD 11 Status REF
Epilepsy 8A60-8A68 Terminated [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 460.6
Logarithm of the Partition Coefficient (xlogp) 6.2
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C31H40O3
IUPAC Name
1-[(3R,5S,8R,9S,10S,13S,14S,17S)-3-[2-(4-acetylphenyl)ethynyl]-3-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]ethanone
Canonical SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@](C4)(C#CC5=CC=C(C=C5)C(=O)C)O)C)C
InChI
InChI=1S/C31H40O3/c1-20(32)23-7-5-22(6-8-23)13-16-31(34)18-17-29(3)24(19-31)9-10-25-27-12-11-26(21(2)33)30(27,4)15-14-28(25)29/h5-8,24-28,34H,9-12,14-15,17-19H2,1-4H3/t24-,25-,26+,27-,28-,29-,30+,31+/m0/s1
InChIKey
ZPPSBQVNGSDAFI-KWJNIICQSA-N
Cross-matching ID
PubChem CID
9825518
TTD ID
D01SBP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA(A) receptor gamma-3 (GABRG3) TTEX6LM GBRG3_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800011029)
2 Substituted 3beta-phenylethynyl derivatives of 3alpha-hydroxy-5alpha-pregnan-20-one: remarkably potent neuroactive steroid modulators of gamma-aminobutyric acidA receptors. J Pharmacol Exp Ther. 1998Oct;287(1):198-207.