Details of the Drug

General Information of Drug (ID: DMSCIP2)

Drug Name
3-(2,2-Dimethyl-propoxy)-9H-beta-carboline
Synonyms 3-(Neopentyloxy)-9H-pyrido[3,4-b]indole; CHEMBL128348
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 254.33
Logarithm of the Partition Coefficient (xlogp) 5.2
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C16H18N2O
IUPAC Name
3-(2,2-dimethylpropoxy)-9H-pyrido[3,4-b]indole
Canonical SMILES
CC(C)(C)COC1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI
InChI=1S/C16H18N2O/c1-16(2,3)10-19-15-8-12-11-6-4-5-7-13(11)18-14(12)9-17-15/h4-9,18H,10H2,1-3H3
InChIKey
YABCOKXBPACNCE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10402001
TTD ID
D05YQE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
GABA(A) receptor alpha-1 (GABRA1) TT1MPAY GBRA1_HUMAN Inhibitor [1]
Gamma-aminobutyric acid receptor (GAR) TTNJYV2 NOUNIPROTAC Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Predictive binding of beta-carboline inverse agonists and antagonists via the CoMFA/GOLPE approach. J Med Chem. 1992 Oct 30;35(22):4001-10.