Metabolite Dasatinib M4 metabolite
- Name
- Dasatinib M4 metabolite
- Description
- Not Available
- Structure
Structure for Dasatinib M4 metabolite
- Synonyms
- Not Available
- UNII
- 38T0L9673E
- CAS number
- Not Available
- Weight
- Average: 443.95
Monoisotopic: 443.1295072 - Chemical Formula
- C20H22ClN7OS
- InChI Key
- DOBZFFWLHXORTB-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H22ClN7OS/c1-12-4-3-5-14(21)18(12)27-19(29)15-11-23-20(30-15)26-16-10-17(25-13(2)24-16)28-8-6-22-7-9-28/h3-5,10-11,22H,6-9H2,1-2H3,(H,27,29)(H,23,24,25,26)
- IUPAC Name
- N-(2-chloro-6-methylphenyl)-2-{[2-methyl-6-(piperazin-1-yl)pyrimidin-4-yl]amino}-1,3-thiazole-5-carboxamide
- SMILES
- CC1=C(NC(=O)C2=CN=C(NC3=CC(=NC(C)=N3)N3CCNCC3)S2)C(Cl)=CC=C1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- ChemSpider
- 9844161
- ChEMBL
- CHEMBL4538000
- ZINC
- ZINC000022056134
- Predicted Properties
Property Value Source Water Solubility 0.00501 mg/mL ALOGPS logP 3.19 ALOGPS logP 4.3 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 11 Chemaxon pKa (Strongest Basic) 8.77 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 95.07 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 121.49 m3·mol-1 Chemaxon Polarizability 45.28 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon