Details of the Drug

General Information of Drug (ID: DMCS83F)

Drug Name

4-Methoxymethyl-3,6-dipropoxy-9H-beta-carboline

Synonyms

CHEMBL83581; 4-Methoxymethyl-3,6-dipropoxy-9H-beta-carboline

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): 0

Molecular Weight (mw)

328.4

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H24N2O3
IUPAC Name: 4-(methoxymethyl)-3,6-dipropoxy-9H-pyrido[3,4-b]indole
Canonical SMILES: CCCOC1=CC2=C(C=C1)NC3=CN=C(C(=C23)COC)OCCC
InChI: InChI=1S/C19H24N2O3/c1-4-8-23-13-6-7-16-14(10-13)18-15(12-22-3)19(24-9-5-2)20-11-17(18)21-16/h6-7,10-11,21H,4-5,8-9,12H2,1-3H3
InChIKey: BTCRVOSPHNKQGJ-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	Synthesis and evaluation of analogues of the partial agonist 6-(propyloxy)-4-(methoxymethyl)-beta-carboline-3-carboxylic acid ethyl ester (6-PBC) a... J Med Chem. 1998 Jul 2;41(14):2537-52.