Details of the Drug

General Information of Drug (ID: DMQ4LDB)

Drug Name

L-158809

Synonyms

2-Ethyl-5,7-dimethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine; CHEMBL7550; 133240-46-7; 2-Ethyl-5,7-dimethyl-3-((4-(2-(2H-tetrazol-5-yl)phenyl)phenyl)methyl)imidazo(4,5-b)pyridine; YFWXFHNZGKNDBC-UHFFFAOYSA-N; 2-ethyl-5,7-dimethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine; [3H]L158809; [3H]-L158809; AC1L4CB2; [3H]L-158,809; SCHEMBL683357; GTPL3939; BDBM50009718; 3H-Imidazo(4,5-b)pyridine, 2-ethyl-5,7-dimethyl-3-((2'-(2H-tetrazol-5-yl)(1,1'-biphenyl)-4-yl)methyl)-; LS-193980; L004397

Indication

Disease Entry	ICD 11	Status	REF
Hypertension	BA00-BA04	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

409.5

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C24H23N7
IUPAC Name: 2-ethyl-5,7-dimethyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-b]pyridine
Canonical SMILES: CCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)N=C(C=C2C)C
InChI: InChI=1S/C24H23N7/c1-4-21-26-22-15(2)13-16(3)25-24(22)31(21)14-17-9-11-18(12-10-17)19-7-5-6-8-20(19)23-27-29-30-28-23/h5-13H,4,14H2,1-3H3,(H,27,28,29,30)
InChIKey: YFWXFHNZGKNDBC-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 183134
CAS Number: 133240-46-7
TTD ID: D0GS7N

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	[2]
Angiotensin II receptor type-2 (AGTR2)	TTQVOEI	AGTR2_HUMAN	Inhibitor	[3]

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Molecular Interaction Atlas (MIA)

MIA Detail

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Molecular Expression Atlas of This Drug

The Studied Disease

Hypertension

ICD Disease Classification

BA00-BA04

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)

MEA Detail

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References

1	Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800001562)
2	Characterization of the binding of [3H]L-158,809: a new potent and selective nonpeptide angiotensin II receptor (AT1) antagonist radioligand. Mol Pharmacol. 1992 Dec;42(6):1077-82.
3	Subtituted phenylthiophene benzoylsulfonamides with potent binding affinity to angiotensin II AT1 and AT2 receptors, Bioorg. Med. Chem. Lett. 4(1):189-194 (1994).