Details of the Drug

General Information of Drug (ID: DMNFWR1)

Drug Name
Gedocarnil
Synonyms SH-530
Indication
Disease Entry ICD 11 Status REF
Anxiety disorder 6B00-6B0Z Discontinued in Phase 1 [1]
ATC Code
N05BX02: Gedocarnil
N05BX: Other anxiolytics
N05B: ANXIOLYTICS
N05: PSYCHOLEPTICS
N: NERVOUS SYSTEM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 424.9
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C23H21ClN2O4
IUPAC Name
propan-2-yl 5-(4-chlorophenoxy)-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate
Canonical SMILES
CC(C)OC(=O)C1=NC=C2C(=C1COC)C3=C(N2)C=CC=C3OC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H21ClN2O4/c1-13(2)29-23(27)22-16(12-28-3)20-18(11-25-22)26-17-5-4-6-19(21(17)20)30-15-9-7-14(24)8-10-15/h4-11,13,26H,12H2,1-3H3
InChIKey
SLYDYLLJUXFULK-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
219095
CAS Number
109623-97-4
UNII
BWP53NPW3F
DrugBank ID
DB13534
TTD ID
D0U0TD
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC 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 800005436)
2 US patent application no. US20040102438 A1.