Details of the Drug

General Information of Drug (ID: DM0VGCX)

Drug Name

5-butyl-methyl immidazole carboxylate 30

Synonyms

compound 30 [PMID: 22889560]

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)

348.4

Logarithm of the Partition Coefficient (xlogp)

5.2

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C22H24N2O2
IUPAC Name: 5-butyl-1-[[4-(2-methylphenyl)phenyl]methyl]imidazole-2-carboxylic acid
Canonical SMILES: CCCCC1=CN=C(N1CC2=CC=C(C=C2)C3=CC=CC=C3C)C(=O)O
InChI: InChI=1S/C22H24N2O2/c1-3-4-8-19-14-23-21(22(25)26)24(19)15-17-10-12-18(13-11-17)20-9-6-5-7-16(20)2/h5-7,9-14H,3-4,8,15H2,1-2H3,(H,25,26)
InChIKey: ZCAMCVJTCSXPMT-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin II receptor type-1 (AGTR1)	TT8DBY3	AGTR1_HUMAN	Antagonist	[1]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Angiotensin II receptor type-1 (AGTR1)	DTT	AGTR1	8.95E-01	1.34E-02	0.07

Molecular Expression Atlas (MEA)

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References

1	The discovery of new potent non-peptide Angiotensin II AT1 receptor blockers: a concise synthesis, molecular docking studies and biological evaluation of N-substituted 5-butylimidazole derivatives. Eur J Med Chem. 2012 Sep;55:358-74.