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]
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Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

365.2

Logarithm of the Partition Coefficient (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.