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]
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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

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]

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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.