Details of the Drug

General Information of Drug (ID: DMIHSOG)

Drug Name

BRL-46470

Synonyms

CHEMBL285999; BRL-46470; SCHEMBL634827; BDBM50060257; BC600835; N-(8-Methyl-8-azabicyclo[3.2.1]oct-3-yl)-2,3-dihydro-3,3-dimethyl-1H-indole-1-carboxamide; 3,3-Dimethyl-2,3-dihydro-indole-1-carboxylic acid (8-methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-amide; endo-N-(8-methyl-8-azabicyclo [3.2.1]oct-3-yl)2,3-dihydro-3,3 dimethyl-indole-1-carboxamide

Indication

Disease Entry	ICD 11	Status	REF
Anxiety disorder	6B00-6B0Z	Discontinued in Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

313.4

Logarithm of the Partition Coefficient (xlogp)

3.2

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C19H27N3O
IUPAC Name: 3,3-dimethyl-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2H-indole-1-carboxamide
Canonical SMILES: CC1(CN(C2=CC=CC=C21)C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)C
InChI: InChI=1S/C19H27N3O/c1-19(2)12-22(17-7-5-4-6-16(17)19)18(23)20-13-10-14-8-9-15(11-13)21(14)3/h4-7,13-15H,8-12H2,1-3H3,(H,20,23)/t13?,14-,15+
InChIKey: ILXWRFDRNAKTDD-GOOCMWNKSA-N

Cross-matching ID

PubChem CID: 71785
CAS Number: 117086-68-7
TTD ID: D07QAA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
5-HT 3 receptor (5HT3R)	TTNXLKE	NOUNIPROTAC	Modulator	[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: 2302).
2	Evidence that the atypical 5-HT3 receptor ligand, [3H]-BRL46470, labels additional 5-HT3 binding sites compared to [3H]-granisetron. Br J Pharmacol. 1995 Sep;116(2):1781-8.