Metabolite Vismodegib M4 metabolite
- Name
- Vismodegib M4 metabolite
- Description
- Not Available
- Structure
Structure for Vismodegib M4 metabolite
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 627.44
Monoisotopic: 626.0528716 - Chemical Formula
- C26H24Cl2N2O10S
- InChI Key
- FKDQLFMXADIBBL-GTIWNGPBSA-N
- InChI
- InChI=1S/C26H24Cl2N2O10S/c1-41(38,39)12-5-6-13(15(27)10-12)25(35)30-11-8-14(16-4-2-3-7-29-16)19(28)17(9-11)40-24-18(26(36)37)20(31)21(32)22(33)23(24)34/h2-10,18,20-24,31-34H,1H3,(H,30,35)(H,36,37)/t18-,20-,21+,22-,23?,24?/m1/s1
- IUPAC Name
- (1R,4R,5S,6R)-2-[2-chloro-5-(2-chloro-4-methanesulfonylbenzamido)-3-(pyridin-2-yl)phenoxy]-3,4,5,6-tetrahydroxycyclohexane-1-carboxylic acid
- SMILES
- CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC(OC2C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H]2C(O)=O)=C(Cl)C(=C1)C1=CC=CC=N1
- Reactions
- Spectra
- Not Available
- Chromatographic Properties
Collision Cross Sections (CCS)
Not Available- External Links
- Not Available
- Predicted Properties
Property Value Source logP 0.13 Chemaxon pKa (Strongest Acidic) 3.31 Chemaxon pKa (Strongest Basic) 3.91 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 11 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 203.58 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 146.67 m3·mol-1 Chemaxon Polarizability 59.48 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon