Details of the Drug

General Information of Drug (ID: DMTZ1XV)

Drug Name

NBBCC

Synonyms

N-Butyl-beta-carboline-3-carboxylate; beta-Ccb; 84454-35-3; N-Butyl beta-carboline-3-carboxylate; butyl; butyl 9H-pyrido[3,4-b]indole-3-carboxylate; beta-CARBOLINE-3-CARBOXYLIC ACID BUTYL ESTER; WGNGIELOOKACSB-UHFFFAOYSA-N; Tocris-0405; Biomol-NT_000274; AC1Q66WT; I(2)-CCB; GTPL2374; SCHEMBL2214572; CHEMBL148296; BPBio1_001057; AC1L2U46; CHEBI:34867; Butyl -carboline-3-carboxylate; DTXSID90233426; MolPort-023-275-884; HMS3266M05; Butyl beta-carboline-3-carboxylate; ZINC2555360; Butyl; n-butyl-beta-carboline-3-carboxylate

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

268.31

Logarithm of the Partition Coefficient (xlogp)

3.8

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

Chemical Identifiers

Formula: C16H16N2O2
IUPAC Name: butyl 9H-pyrido[3,4-b]indole-3-carboxylate
Canonical SMILES: CCCCOC(=O)C1=NC=C2C(=C1)C3=CC=CC=C3N2
InChI: InChI=1S/C16H16N2O2/c1-2-3-8-20-16(19)14-9-12-11-6-4-5-7-13(11)18-15(12)10-17-14/h4-7,9-10,18H,2-3,8H2,1H3
InChIKey: WGNGIELOOKACSB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 128618
ChEBI ID: CHEBI:34867
CAS Number: 84454-35-3
TTD ID: D0Z3FP

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycine receptor (GlyR)	TTZ8EM9	GLRA1_HUMAN ; GLRA2_HUMAN ; GLRA3_HUMAN ; GLRA4_HUMAN ; GLRB_HUMAN	Not Available	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 2374).
2	Developmental regulation of beta-carboline-induced inhibition of glycine-evoked responses depends on glycine receptor beta subunit expression. Mol Pharmacol. 2005 May;67(5):1783-96.