Details of the Drug

General Information of Drug (ID: DMOX8JE)

• Drug Name: L-159093
• Synonyms: CHEMBL24322; L-159093; BDBM50041969; L006880; 3-{2-Butyl-4-oxo-3-[2''-(1H-tetrazol-5-yl)-biphenyl-4-ylmethyl]-3,4-dihydro-quinazolin-6-yl}-1-isopropyl-1-methyl-urea

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 550.7
  Logarithm of the Partition Coefficient (xlogp); 4.6
  Rotatable Bond Count (rotbonds); 9
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C31H34N8O2
  IUPAC Name: 3-[2-butyl-4-oxo-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]quinazolin-6-yl]-1-methyl-1-propan-2-ylurea
  Canonical SMILES: CCCCC1=NC2=C(C=C(C=C2)NC(=O)N(C)C(C)C)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5
  InChI: InChI=1S/C31H34N8O2/c1-5-6-11-28-33-27-17-16-23(32-31(41)38(4)20(2)3)18-26(27)30(40)39(28)19-21-12-14-22(15-13-21)24-9-7-8-10-25(24)29-34-36-37-35-29/h7-10,12-18,20H,5-6,11,19H2,1-4H3,(H,32,41)(H,34,35,36,37)
  InChIKey: XUXPOYGCLABTCS-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 9829012
  TTD ID: D04SVT

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	[1]
Angiotensin II receptor type-2 (AGTR2)	TTQVOEI	AGTR2_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

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

References

• [1] Designed multiple ligands. An emerging drug discovery paradigm. J Med Chem. 2005 Oct 20;48(21):6523-43.
• [2] A potent, orally active, balanced affinity angiotensin II AT1 antagonist and AT2 binding inhibitor. J Med Chem. 1993 Oct 15;36(21):3207-10.