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]

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]

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

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)

Jump to Detail Molecular Expression Atlas of This Drug

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.