Details of the Drug

General Information of Drug (ID: DM1GLIN)

Drug Name

A-81988

Synonyms

2-[Propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid; 141887-34-5; A81988; A 81988; CHEMBL416477; Abbott-81988; 2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid; 3-Pyridinecarboxylicacid, 2-[propyl[[2'-(2H-tetrazol-5-yl)[1,1'-biphenyl]-4-yl]methyl]amino]-; ACMC-20n0yv; [3H]A81988; [3H]-A81988; AC1L30WD; 2-(N-Propyl-N-((2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl)amino)pyridine-3-carboxylic acid; Oprea1_714523; SCHEMBL7048946; GTPL3938; CTK0H8555; DTXSID40161846; BDBM50003154; HY-U00188; CS-7281; L007227; Abbott-81988

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)

414.5

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

8

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C23H22N6O2
IUPAC Name: 2-[propyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]pyridine-3-carboxylic acid
Canonical SMILES: CCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=C(C=CC=N4)C(=O)O
InChI: InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)15-16-9-11-17(12-10-16)18-6-3-4-7-19(18)21-25-27-28-26-21/h3-13H,2,14-15H2,1H3,(H,30,31)(H,25,26,27,28)
InChIKey: DLMNZGAILMQDHA-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 132387
CAS Number: 141887-34-5
TTD ID: D06MUI

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Angiotensin II receptor (AGTR)	TTGN1ZA	NOUNIPROTAC	Modulator	[2]
Angiotensin II receptor type-1 (AGTR1)	TT8DBY3	AGTR1_HUMAN	Antagonist	[2]

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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 800002509)
2	[3H]A-81988, a potent, selective, competitive antagonist radioligand for angiotensin AT1 receptors. Eur J Pharmacol. 1994 Mar 15;267(1):49-54.