Bosutinib monohydrateProduct ingredient for Bosutinib
- Name
- Bosutinib monohydrate
- Drug Entry
- Bosutinib
Bosutinib is a Bcr-Abl kinase inhibitor for the treatment of Philadelphia chromosome-positive (Ph+) chronic myelogenous leukemia (CML). Compared to other tyrosine kinase inhibitors, it has a more favourable hematologic toxicity profile. FDA approved on September 4, 2012.
- Accession Number
- DBSALT002837
- Structure
Structure for Bosutinib monohydrate (DBSALT002837)
- Synonyms
- Bosutinib hydrate
- UNII
- 844ZJE6I55
- CAS Number
- 918639-08-4
- Weight
- Average: 548.47
Monoisotopic: 547.1753099 - Chemical Formula
- C26H31Cl2N5O4
- InChI Key
- BXPOSPOKHGNMEP-UHFFFAOYSA-N
- InChI
- InChI=1S/C26H29Cl2N5O3.H2O/c1-32-6-8-33(9-7-32)5-4-10-36-25-13-21-18(11-24(25)35-3)26(17(15-29)16-30-21)31-22-14-23(34-2)20(28)12-19(22)27;/h11-14,16H,4-10H2,1-3H3,(H,30,31);1H2
- IUPAC Name
- 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[3-(4-methylpiperazin-1-yl)propoxy]quinoline-3-carbonitrile hydrate
- SMILES
- O.COC1=CC(NC2=C(C=NC3=CC(OCCCN4CCN(C)CC4)=C(OC)C=C23)C#N)=C(Cl)C=C1Cl
- External Links
- Predicted Properties
Property Value Source Water Solubility 0.0095 mg/mL ALOGPS logP 4.87 ALOGPS logP 4.09 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 15.48 Chemaxon pKa (Strongest Basic) 8.03 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 82.88 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 142.12 m3·mol-1 Chemaxon Polarizability 56.14 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon