Details of the Drug

General Information of Drug (ID: DM5ECH2)

Drug Name

PMID25656651-Compound-11a

Indication

Disease Entry	ICD 11	Status	REF
Chronic myeloid leukaemia	2A20	Patented	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 3

Molecular Weight (mw)

547.1

Logarithm of the Partition Coefficient (xlogp)

3.7

Rotatable Bond Count (rotbonds)

14

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C24H31ClN8O3S
IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[6-[2-[[6-(hydroxyamino)-6-oxohexyl]amino]ethylamino]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
Canonical SMILES: CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=NC(=NC(=C3)NCCNCCCCCC(=O)NO)C
InChI: InChI=1S/C24H31ClN8O3S/c1-15-7-6-8-17(25)22(15)32-23(35)18-14-28-24(37-18)31-20-13-19(29-16(2)30-20)27-12-11-26-10-5-3-4-9-21(34)33-36/h6-8,13-14,26,36H,3-5,9-12H2,1-2H3,(H,32,35)(H,33,34)(H2,27,28,29,30,31)
InChIKey: FVPJJDVBEPNQCD-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 (Bcr-Abl)	TTS7G69	BCR_HUMAN-ABL1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Bcr-Abl tyrosine kinase inhibitors: a patent review.Expert Opin Ther Pat. 2015 Apr;25(4):397-412.