Details of the Drug

General Information of Drug (ID: DMYHWS1)

Drug Name
WHI-P154
Indication
Disease Entry ICD 11 Status REF
Diffuse large B-cell lymphoma 2A81 Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 376.2
Topological Polar Surface Area (xlogp) 3.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C16H14BrN3O3
IUPAC Name
2-bromo-4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenol
Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC(=C(C=C3)O)Br)OC
InChI
InChI=1S/C16H14BrN3O3/c1-22-14-6-10-12(7-15(14)23-2)18-8-19-16(10)20-9-3-4-13(21)11(17)5-9/h3-8,21H,1-2H3,(H,18,19,20)
InChIKey
CBIAKDAYHRWZCU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
3795
CAS Number
211555-04-3
TTD ID
D0E5IP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Epidermal growth factor receptor (EGFR) TTGKNB4 EGFR_HUMAN Inhibitor [2]
Janus kinase 1 (JAK-1) TT6DM01 JAK1_HUMAN Inhibitor [2]
Janus kinase 2 (JAK-2) TTRMX3V JAK2_HUMAN Inhibitor [2]
Janus kinase 3 (JAK-3) TTT7PJU JAK3_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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2 The specificity of JAK3 kinase inhibitors. Blood. 2008 Feb 15;111(4):2155-7.
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4 2011 FDA drug approvals. Nat Rev Drug Discov. 2012 Feb 1;11(2):91-4.
5 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
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8 National Cancer Institute Drug Dictionary (drug id 609888).
9 Company report (Portola Pharmaceuticals)
10 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
11 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. (Target id: 2048).
12 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
13 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. (Target id: 2049).
14 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)
15 Clinical pipeline report, company report or official report of Aclaris Therapeutics.
16 ClinicalTrials.gov (NCT03759340) ATI-502 Topical Solution for the Treatment of Alopecia Areata (AA), Alopecia Universalis (AU) and Alopecia Totalis (AT). U.S. National Institutes of Health.
17 Inhibitors of JAK-family kinases: an update on the patent literature 2013-2015, part 1.Expert Opin Ther Pat. 2017 Feb;27(2):127-143.
18 Nasopharyngeal carcinoma: Current treatment options and future directions. J Nasopharyng Carcinoma, 2014, 1(16): e16.
19 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.
20 Gefitinib ('Iressa', ZD1839) and new epidermal growth factor receptor inhibitors. Br J Cancer. 2004 Feb 9;90(3):566-72.
21 Quantitative prediction of fold resistance for inhibitors of EGFR. Biochemistry. 2009 Sep 8;48(35):8435-48.
22 A comparison of physicochemical property profiles of marketed oral drugs and orally bioavailable anti-cancer protein kinase inhibitors in clinical development. Curr Top Med Chem. 2007;7(14):1408-22.
23 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. (Target id: 1797).
24 Boehringer Ingelheim. Product Development Pipeline. June 2 2009.
25 Synthesis and Src kinase inhibitory activity of a series of 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-furyl-3-quinolinecarbonitriles. J Med Chem. 2006 Dec 28;49(26):7868-76.
26 Clinical pipeline report, company report or official report of GlaxoSmithKline (2009).
27 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health Human Services. 2019
28 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. (Target id: 2047).