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]
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
ChEBI ID
CHEMBL416477
CAS Number
141887-34-5
TTD ID
D06MUI
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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 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) Jump to Detail Molecular Expression Atlas of This Drug

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.