Details of the Drug

General Information of Drug (ID: DM9JE7Y)

Drug Name
L-159689
Synonyms L-159689; CHEMBL302102; SCHEMBL8852212; BDBM82433; L-159,689
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): 3 Molecular Weight (mw) 611.7
Logarithm of the Partition Coefficient (xlogp) 6.8
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C37H37N7O2
IUPAC Name
N-[4-oxo-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-N-pentylbenzamide
Canonical SMILES
CCCCCN(C1=CC2=C(C=C1)N=C(N(C2=O)CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)CCC)C(=O)C6=CC=CC=C6
InChI
InChI=1S/C37H37N7O2/c1-3-5-11-23-43(36(45)28-13-7-6-8-14-28)29-21-22-33-32(24-29)37(46)44(34(38-33)12-4-2)25-26-17-19-27(20-18-26)30-15-9-10-16-31(30)35-39-41-42-40-35/h6-10,13-22,24H,3-5,11-12,23,25H2,1-2H3,(H,39,40,41,42)
InChIKey
JQXJNTQZCWEHKS-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9851889
ChEBI ID
CHEMBL302102
TTD ID
D00UBK
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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 type-1 (AGTR1) TT8DBY3 AGTR1_HUMAN Inhibitor [2]
Angiotensin II receptor type-2 (AGTR2) TTQVOEI AGTR2_HUMAN Inhibitor [3]
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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 800003495)
2 Designed multiple ligands. An emerging drug discovery paradigm. J Med Chem. 2005 Oct 20;48(21):6523-43.
3 The design, binding affinity prediction and synthesis of macrocyclic angiotensin II AT1 and AT2 receptor antagonists, Bioorg. Med. Chem. Lett. 6(8):923-928 (1996).