Cenisertib benzoateProduct ingredient for Cenisertib
- Name
- Cenisertib benzoate
- Drug Entry
- Cenisertib
Cenisertib is an aurora kinase inhibitor.
- Accession Number
- DBSALT003269
- Structure
Structure for Cenisertib benzoate (DBSALT003269)
- Synonyms
- (1S,2S,3R,4R)-3-(5-Fluoro-2-(3-methyl-4-(4-methylpiperazin-1-yl)-phenylamino)-pyrimidin-4-ylamino)bicycle(2.2.1)hept-5-ene-2-carboxamide benzoate / AS-703569 benzoate / Bicyclo(2.2.1)hept-5-ene-2-carboxamide, 3-((5-fluoro-2-((3-methyl-4-(4-methyl-1-piperazinyl)phenyl)amino)-4-pyrimidinyl)amino)-, (1S,2S,3R,4R)-, benzoate
- UNII
- S68QU67MAZ
- CAS Number
- 1145859-64-8
- Weight
- Average: 573.673
Monoisotopic: 573.28636621 - Chemical Formula
- C31H36FN7O3
- InChI Key
- MZPZKZPRYUOUIW-MCOAATBNSA-N
- InChI
- InChI=1S/C24H30FN7O.C7H6O2/c1-14-11-17(5-6-19(14)32-9-7-31(2)8-10-32)28-24-27-13-18(25)23(30-24)29-21-16-4-3-15(12-16)20(21)22(26)33;8-7(9)6-4-2-1-3-5-6/h3-6,11,13,15-16,20-21H,7-10,12H2,1-2H3,(H2,26,33)(H2,27,28,29,30);1-5H,(H,8,9)/t15-,16+,20+,21-;/m1./s1
- IUPAC Name
- (1S,2S,3R,4R)-3-[(5-fluoro-2-{[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide; benzoic acid
- SMILES
- OC(=O)C1=CC=CC=C1.CN1CCN(CC1)C1=CC=C(NC2=NC=C(F)C(N[C@@H]3[C@@H]4C[C@@H](C=C4)[C@@H]3C(N)=O)=N2)C=C1C
- External Links
- ChemSpider
- 32701001
- Predicted Properties
Property Value Source Water Solubility 0.0752 mg/mL ALOGPS logP 3.17 ALOGPS logP 2.6 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 14.79 Chemaxon pKa (Strongest Basic) 7.86 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 99.41 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 130.05 m3·mol-1 Chemaxon Polarizability 49.04 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon