Metabolite Vismodegib M1 metabolite

Name
Vismodegib M1 metabolite
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Z9NZH27B2X
CAS number
Not Available
Weight
Average: 437.29
Monoisotopic: 436.0051335
Chemical Formula
C19H14Cl2N2O4S
InChI Key
GMZRSGQDJCJNQN-UHFFFAOYSA-N
InChI
InChI=1S/C19H14Cl2N2O4S/c1-28(26,27)12-5-6-13(15(20)10-12)19(25)23-11-8-14(18(21)17(24)9-11)16-4-2-3-7-22-16/h2-10,24H,1H3,(H,23,25)
IUPAC Name
2-chloro-N-[4-chloro-3-hydroxy-5-(pyridin-2-yl)phenyl]-4-methanesulfonylbenzamide
SMILES
CS(=O)(=O)C1=CC(Cl)=C(C=C1)C(=O)NC1=CC(O)=C(Cl)C(=C1)C1=CC=CC=N1
Reactions
Spectra
Not Available
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available
Not Available
Predicted Properties
PropertyValueSource
logP3.63Chemaxon
pKa (Strongest Acidic)7.38Chemaxon
pKa (Strongest Basic)3.63Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area96.36 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity109.79 m3·mol-1Chemaxon
Polarizability41.01 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon