2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide

• ChemBase ID: 313192
• Molecular Formular: C25H22ClN5O2S
• Molecular Mass: 491.99248
• Monoisotopic Mass: 491.11827365
• SMILES: c1cc(ccc1C1=N[C@H](c2n(c3c1c(c(s3)C)C)c(nn2)C)CC(=O)Nc1ccc(cc1)O)Cl
• Canonical SMILES: O=C(C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)sc(c2C)C)Nc1ccc(cc1)O
• InChI: InChI=1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1
• InChIKey: GNMUEVRJHCWKTO-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^2,^6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide
• IUPAC Traditional name: 2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetraazatricyclo[8.3.0.0^2,^6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide
• Synonyms: OTX015

Database IDs

• CAS Number: 202590-98-5

CALCULATED PROPERTIES

• Acid pKa: 9.459691
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.1614504
• LogD (pH = 7.4): 5.1824903
• Log P: 5.1865616
• Molar Refractivity: 146.0297 cm^3
• Polarizability: 50.03215 Å^3
• Polar Surface Area: 92.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: BET

Product Information

• Salt Data: Free Base