Abemaciclib mesylateProduct ingredient for Abemaciclib
- Name
- Abemaciclib mesylate
- Drug Entry
- Abemaciclib
Abemaciclib is an antitumor agent and dual inhibitor of cyclin-dependent kinases 4 (CDK4) and 6 (CDK6) that are involved in the cell cycle and promotion of cancer cell growth in case of unregulated activity. On September 28, 2017, FDA granted approval of abemaciclib treatment under the market name Verzenio for the treatment of HR-positive and HER2-negative advanced or metastatic breast cancer that has progressed after unsuccessful endocrine therapy. It is either given alone in patients who has undergone endocrine therapy and chemotherapy after the metastasis of cancer, or in combination with Fulvestrant. Following oral treatment in patients with HR-positive, HER2-negative breast cancer, abemaciclib demonstrated increased progression-free survival rates and objective response rates. Abemaciclib has been used in trials studying the treatment of melanoma, lymphoma, neoplasm, solid tumor, and glioblastoma.
- Accession Number
- DBSALT002119
- Structure
Structure for Abemaciclib mesylate (DBSALT002119)
- Synonyms
- Not Available
- UNII
- KKT462Q807
- CAS Number
- 1231930-82-7
- Weight
- Average: 602.71
Monoisotopic: 602.259914551 - Chemical Formula
- C28H36F2N8O3S
- InChI Key
- NCJPFQPEVDHJAZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C27H32F2N8.CH4O3S/c1-5-35-8-10-36(11-9-35)16-19-6-7-24(30-14-19)33-27-31-15-22(29)25(34-27)20-12-21(28)26-23(13-20)37(17(2)3)18(4)32-26;1-5(2,3)4/h6-7,12-15,17H,5,8-11,16H2,1-4H3,(H,30,31,33,34);1H3,(H,2,3,4)
- IUPAC Name
- N-{5-[(4-ethylpiperazin-1-yl)methyl]pyridin-2-yl}-5-fluoro-4-[4-fluoro-2-methyl-1-(propan-2-yl)-1H-1,3-benzodiazol-6-yl]pyrimidin-2-amine; methanesulfonic acid
- SMILES
- CS(O)(=O)=O.CCN1CCN(CC2=CC=C(NC3=NC=C(F)C(=N3)C3=CC(F)=C4N=C(C)N(C(C)C)C4=C3)N=C2)CC1
- External Links
- ChemSpider
- 29315054
- Predicted Properties
Property Value Source Water Solubility 0.0159 mg/mL ALOGPS logP 4.25 ALOGPS logP 4.42 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 10.27 Chemaxon pKa (Strongest Basic) 7.94 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 75 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 141.26 m3·mol-1 Chemaxon Polarizability 54.59 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon