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]
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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

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 Interaction Atlas (MIA)

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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).