Details of the Drug

General Information of Drug (ID: DMMEC1W)

Drug Name
CCD-3693
Synonyms CCD 3000 series, CoCensys; CCD-3393; Epalon series member (3693), CoCensys; Insomnia therapy, CoCensys/Searle
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 386.5
Logarithm of the Partition Coefficient (xlogp) 5.8
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C22H33F3O2
IUPAC Name
1-[(3S,5S,8R,9S,10S,13S,14S,17S)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-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(F)(F)F)O)C)C
InChI
InChI=1S/C22H33F3O2/c1-13(26)16-6-7-17-15-5-4-14-12-21(27,22(23,24)25)11-10-19(14,2)18(15)8-9-20(16,17)3/h14-18,27H,4-12H2,1-3H3/t14-,15-,16+,17-,18-,19-,20+,21-/m0/s1
InChIKey
BLMOPJSSNJGYSZ-PECKBWEZSA-N
Cross-matching ID
PubChem CID
192705
CAS Number
177080-77-2
TTD ID
D0AM1S

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 800006723)
2 Interpreting expression profiles of cancers by genome-wide survey of breadth of expression in normal tissues. Genomics 2005 Aug;86(2):127-41.