Details of the Drug

General Information of Drug (ID: DM0SCW9)

• Drug Name: (1-Benzyl-1H-indol-5-yl)-quinazolin-4-yl-amine
• Synonyms: CHEMBL287591; (1-Benzyl-1H-indol-5-yl)-quinazolin-4-yl-amine; SCHEMBL8554934; BDBM50099967

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); 350.4
  Topological Polar Surface Area (xlogp); 5.1
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C23H18N4
  IUPAC Name: N-(1-benzylindol-5-yl)quinazolin-4-amine
  Canonical SMILES: C1=CC=C(C=C1)CN2C=CC3=C2C=CC(=C3)NC4=NC=NC5=CC=CC=C54
  InChI: InChI=1S/C23H18N4/c1-2-6-17(7-3-1)15-27-13-12-18-14-19(10-11-22(18)27)26-23-20-8-4-5-9-21(20)24-16-25-23/h1-14,16H,15H2,(H,24,25,26)
  InChIKey: HSEFNFDMTWKPLM-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 44279279
  CAS Number: 187667-74-9
  TTD ID: D02ARA

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
ERBB2 messenger RNA (HER2 mRNA)	TTR5TV4	ERBB2_HUMAN	Inhibitor	[1]
Erbb2 tyrosine kinase receptor (HER2)	TT6EO5L	ERBB2_HUMAN	Inhibitor	[1]

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
Erbb2 tyrosine kinase receptor (HER2)	DTT	ERBB2	5.67E-03	-1.26	-2.05

References

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• [2] Triple negative breast cancer--current status and prospective targeted treatment based on HER1 (EGFR), TOP2A and C-MYC gene assessment. Biomed Pap Med Fac Univ Palacky Olomouc Czech Repub. 2009 Mar;153(1):13-7.
• [3] URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7422).
• [4] Boehringer Ingelheim. Product Development Pipeline. June 2 2009.
• [5] Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
• [6] 2017 FDA drug approvals.Nat Rev Drug Discov. 2018 Feb;17(2):81-85.
• [7] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
• [8] Her2/neu is not a commonly expressed therapeutic target in melanoma -- a large cohort tissue microarray study. Melanoma Res. 2004 Jun;14(3):207-10.
• [9] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2020
• [10] Clinical pipeline report, company report or official report of Roche (2009).
• [11] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services.
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• [14] Design, synthesis, and biological evaluation of 3,4-diarylmaleimides as angiogenesis inhibitors. J Med Chem. 2006 Feb 23;49(4):1271-81.
• [15] Discovery of a (1H-benzoimidazol-2-yl)-1H-pyridin-2-one (BMS-536924) inhibitor of insulin-like growth factor I receptor kinase with in vivo antitum... J Med Chem. 2005 Sep 8;48(18):5639-43.
• [16] Discovery of a series of 2,5-diaminopyrimidine covalent irreversible inhibitors of Bruton's tyrosine kinase with in vivo antitumor activity. J Med Chem. 2014 Jun 26;57(12):5112-28.
• [17] Synthesis and evaluation of geldanamycin-estradiol hybrids. Bioorg Med Chem Lett. 1999 May 3;9(9):1233-8.
• [18] Tyrosine kinase inhibitors. 19. 6-Alkynamides of 4-anilinoquinazolines and 4-anilinopyrido[3,4-d]pyrimidines as irreversible inhibitors of the erbB... J Med Chem. 2006 Feb 23;49(4):1475-85.