Details of the Drug

General Information of Drug (ID: DMWOHDV)

Drug Name

ON-044580

Synonyms

ON-04 series (cancer), Onconova; JAK2/Bcr-Abl kinase inhibitors (cancer), Onconova

Indication

Disease Entry	ICD 11	Status	REF
Solid tumour/cancer	2A00-2F9Z	Investigative	[1]

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

365.2

Topological Polar Surface Area (xlogp)

4

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C16H13BrO3S
IUPAC Name: 4-[2-[(4-bromophenyl)methylsulfanyl]acetyl]benzoic acid
Canonical SMILES: C1=CC(=CC=C1CSCC(=O)C2=CC=C(C=C2)C(=O)O)Br
InChI: InChI=1S/C16H13BrO3S/c17-14-7-1-11(2-8-14)9-21-10-15(18)12-3-5-13(6-4-12)16(19)20/h1-8H,9-10H2,(H,19,20)
InChIKey: KTQGMLFAHVKKNV-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Fusion protein Bcr-Abl T315I mutant (Bcr-Abl T315I)	TTIV39N	BCR_HUMAN-ABL1_HUMAN	Inhibitor	[1]
Janus kinase 2 (JAK-2)	TTRMX3V	JAK2_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	A Non-ATP-Competitive Dual Inhibitor of JAK2 and BCR-ABL Kinases: Elucidation of a Novel Therapeutic Spectrum Based on Substrate Competitive Inhibition. Genes Cancer. 2010 Apr;1(4):331-45.
2	Bcr-Abl tyrosine kinase inhibitors: a patent review.Expert Opin Ther Pat. 2015 Apr;25(4):397-412.
3	Selective JAK inhibitors in development for rheumatoid arthritis. Expert Opin Investig Drugs. 2014 Aug;23(8):1067-77.
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
6	Genetic determinants of response and survival in momelotinib-treated patients with myelofibrosis.Leukemia.2015 Mar;29(3):741-4.
7	Emerging drugs for the therapy of primary and post essential thrombocythemia, post polycythemia vera myelofibrosis. Expert Opin Emerg Drugs. 2009 Sep;14(3):471-9.
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).