1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol

• ChemBase ID: 5392
• Molecular Formular: C20H18F4N2O2S
• Molecular Mass: 426.4277328
• Monoisotopic Mass: 426.10251171
• SMILES: n1c2c(c(c(c1C)CSCc1cc(ccc1)C(C(F)(F)F)(O)O)N)c(ccc2)F
• Canonical SMILES: Cc1nc2cccc(c2c(c1CSCc1cccc(c1)C(C(F)(F)F)(O)O)N)F
• InChI: InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)
• InChIKey: GPBGHVRNVGXPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol
• IUPAC Traditional name: 1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol
• Synonyms: 1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL

Database IDs

• PubChem SID: 160968821; 99444227
• PubChem CID: 1723

CALCULATED PROPERTIES

ALOGPS 2.1

• Log P: 3.64
• LOG S: -5.0
• Solubility (Water): 4.22e-03 g/l

JChem

• Log P: 3.1779716
• Molar Refractivity: 105.0484 cm^3
• Polarizability: 39.9702 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 7.58842
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.356409
• LogD (pH = 7.4): 3.0421033

DETAILS

DrugBank - DB07756

Drug information: experimental