Details of the Drug

General Information of Drug (ID: DMKL9X7)

Drug Name

[3H]bag-2

Synonyms

2-[4-[2-[5-(Cyclopentylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid; Bag-2; CHEMBL1084942; 2-[4-[2-[5-(cyclopentylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid; GTPL6189; SCHEMBL6982673; GTPL8506; BDBM50313741; 4''-(2-(5-(cyclopentylmethyl)-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid; bag-2

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)

374.5

Logarithm of the Partition Coefficient (xlogp)

6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C24H26N2O2
IUPAC Name: 2-[4-[2-[5-(cyclopentylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
Canonical SMILES: C1CCC(C1)CC2=CN=C(N2)CCC3=CC=C(C=C3)C4=CC=CC=C4C(=O)O
InChI: InChI=1S/C24H26N2O2/c27-24(28)22-8-4-3-7-21(22)19-12-9-17(10-13-19)11-14-23-25-16-20(26-23)15-18-5-1-2-6-18/h3-4,7-10,12-13,16,18H,1-2,5-6,11,14-15H2,(H,25,26)(H,27,28)
InChIKey: OENIXTHWZWFYIV-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 25025654
TTD ID: D0A0DS

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	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	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.