Details of the Drug

General Information of Drug (ID: DMMYI9U)

Drug Name
Org-21465
Synonyms SCHEMBL8751071; Org 21465
Indication
Disease Entry ICD 11 Status REF
Anaesthesia 9A78.6 Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 445.6
Logarithm of the Partition Coefficient (xlogp) 3.2
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C27H43NO4
IUPAC Name
(2S,3S,5S,8S,9S,10S,13S,14S,17S)-17-acetyl-2-(2,2-dimethylmorpholin-4-yl)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-one
Canonical SMILES
CC(=O)[C@H]1CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@@H]([C@H](C4)O)N5CCOC(C5)(C)C)C)C
InChI
InChI=1S/C27H43NO4/c1-16(29)19-8-9-20-18-7-6-17-12-22(30)21(28-10-11-32-25(2,3)15-28)13-26(17,4)24(18)23(31)14-27(19,20)5/h17-22,24,30H,6-15H2,1-5H3/t17-,18-,19+,20-,21-,22-,24+,26-,27+/m0/s1
InChIKey
HQEJMKVZYCQIIH-JJLPOIBOSA-N
Cross-matching ID
PubChem CID
9803583
CAS Number
167946-96-5
TTD ID
D04KCT

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 800006459)
2 Computer-controlled infusion of ORG 21465, a water soluble steroid i.v. anaesthetic agent, into human volunteers. Br J Anaesth. 1997 Oct;79(4):433-9.