Oclacitinib maleateProduct ingredient for Oclacitinib
- Name
- Oclacitinib maleate
- Drug Entry
- Oclacitinib
- Accession Number
- DBSALT003223
- Structure
Structure for Oclacitinib maleate (DBSALT003223)
- Synonyms
- Not Available
- External IDs
- PF 03394197-11 / PF-03394197-11
- UNII
- VON733L42A
- CAS Number
- 1208319-27-0
- Weight
- Average: 453.51
Monoisotopic: 453.168204783 - Chemical Formula
- C19H27N5O6S
- InChI Key
- VQIGDTLRBSNOBV-VQIYXBGXSA-N
- InChI
- InChI=1S/C15H23N5O2S.C4H4O4/c1-16-23(21,22)9-11-3-5-12(6-4-11)20(2)15-13-7-8-17-14(13)18-10-19-15;5-3(6)1-2-4(7)8/h7-8,10-12,16H,3-6,9H2,1-2H3,(H,17,18,19);1-2H,(H,5,6)(H,7,8)/b;2-1-/t11-,12-;
- IUPAC Name
- (2Z)-but-2-enedioic acid; N-methyl-1-[(1r,4r)-4-[methyl({7H-pyrrolo[2,3-d]pyrimidin-4-yl})amino]cyclohexyl]methanesulfonamide
- SMILES
- OC(=O)\C=C/C(O)=O.CNS(=O)(=O)C[C@H]1CC[C@@H](CC1)N(C)C1=C2C=CNC2=NC=N1
- External Links
- ChemSpider
- 28529614
- ChEMBL
- CHEMBL2105739
- Wikipedia
- Oclacitinib
- Predicted Properties
Property Value Source Water Solubility 0.185 mg/mL ALOGPS logP 1.25 ALOGPS logP 1.31 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 11.25 Chemaxon pKa (Strongest Basic) 6.45 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 90.98 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 90.74 m3·mol-1 Chemaxon Polarizability 35.84 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon