Details of the Drug

General Information of Drug (ID: DMNZKCL)

Drug Name

N,N`-bis-alkyl butylimmidazole 12b

Synonyms

compound 12b [PMID: 23376252]

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):
2

Molecular Weight

717.6

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

11

Hydrogen Bond Donor Count

1

Hydrogen Bond Acceptor Count

9

Chemical Identifiers

Formula: C35H31BrN10Na2
IUPAC Name: disodium;5-[2-[4-[[4-butyl-3-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]-1H-imidazol-3-ium-5-yl]methyl]phenyl]phenyl]-1,2,4-triaza-3-azanidacyclopenta-1,4-diene;bromide
Canonical SMILES: CCCCC1=C(NC=[N+]1CC2=CC=C(C=C2)C3=CC=CC=C3C4=N[N-]N=N4)CC5=CC=C(C=C5)C6=CC=CC=C6C7=N[N-]N=N7.[Na+].[Na+].[Br-]
InChI: InChI=1S/C35H30N10.BrH.2Na/c1-2-3-12-33-32(21-24-13-17-26(18-14-24)28-8-4-6-10-30(28)34-37-41-42-38-34)36-23-45(33)22-25-15-19-27(20-16-25)29-9-5-7-11-31(29)35-39-43-44-40-35;;;/h4-11,13-20,23H,2-3,12,21-22H2,1H3;1H;;/q-2;;2*+1
InChIKey: JJOQDSLKSULNDS-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	Rational design, efficient syntheses and biological evaluation of N,N'-symmetrically bis-substituted butylimidazole analogs as a new class of potent Angiotensin II receptor blockers. Eur J Med Chem. 2013 Apr;62:352-70.