Details of the Drug

General Information of Drug (ID: DMPU3QR)

Drug Name

A-331440

Synonyms

A-331440; UNII-45WZM2FLYQ; 392338-13-5; A 331440; 45WZM2FLYQ; CHEMBL319000; GTPL4023; SCHEMBL5216650; ZINC22452295; BDBM50240709; 4-[4-[3-[(3R)-3-dimethylaminopyrrolidin-1-yl]propoxy]phenyl]benzonitrile; 4'-(3-((3R)-3-(Dimethylamino)pyrrolidinyl)propoxy)(1,1'-biphenyl)-4-carbonitrile; (1,1'-Biphenyl)-4-carbonitrile, 4'-(3-((3R)-3-(dimethylamino)-1-pyrrolidinyl)propoxy)-; KB-74351; A331440; 4''-[3-((R)-3-Dimethylamino-pyrrolidin-1-yl)-propoxy]-biphenyl-4-carbonitrile

Indication

Disease Entry	ICD 11	Status	REF
Obesity	5B81	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

349.5

Logarithm of the Partition Coefficient (xlogp)

3.9

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H27N3O
IUPAC Name: 4-[4-[3-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]propoxy]phenyl]benzonitrile
Canonical SMILES: CN(C)[C@@H]1CCN(C1)CCCOC2=CC=C(C=C2)C3=CC=C(C=C3)C#N
InChI: InChI=1S/C22H27N3O/c1-24(2)21-12-14-25(17-21)13-3-15-26-22-10-8-20(9-11-22)19-6-4-18(16-23)5-7-19/h4-11,21H,3,12-15,17H2,1-2H3/t21-/m1/s1
InChIKey: FXIPXWLVYIHFEP-OAQYLSRUSA-N

Cross-matching ID

PubChem CID: 9884746
CAS Number: 392338-13-5
TTD ID: D0J6XO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Histamine H3 receptor (H3R)	TT9JNIC	HRH3_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Obesity

ICD Disease Classification

5B81

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Histamine H3 receptor (H3R)	DTT	HRH3	3.62E-02	-0.09	-0.22

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression 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: 4023).
2	The histamine H3 receptor: from gene cloning to H3 receptor drugs. Nat Rev Drug Discov. 2005 Feb;4(2):107-20.