Details of the Drug

General Information of Drug (ID: DMSWQED)

Drug Name

bag-1

Synonyms

AK120413

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): 1

Molecular Weight (mw)

333.5

Logarithm of the Partition Coefficient (xlogp)

5.5

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C22H27N3
IUPAC Name: 2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]pyridine
Canonical SMILES: CCC(C)(C)CC1=CN=C(N1)CCC2=CC=C(C=C2)C3=CC=CC=N3
InChI: InChI=1S/C22H27N3/c1-4-22(2,3)15-19-16-24-21(25-19)13-10-17-8-11-18(12-9-17)20-7-5-6-14-23-20/h5-9,11-12,14,16H,4,10,13,15H2,1-3H3,(H,24,25)
InChIKey: WVAKRQOMAINQPU-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Bombesin receptor (BS)	TTHYDUM	NMBR_HUMAN ; GRPR_HUMAN ; BRS3_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

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: 6188).
2	Regulation of energy homeostasis by bombesin receptor subtype-3: selective receptor agonists for the treatment of obesity. Cell Metab. 2010 Feb 3;11(2):101-12.