2-[(7S)-9-(4-chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl]-N-ethylacetamide

• ChemBase ID: 313059
• Molecular Formular: C22H22ClN5O2
• Molecular Mass: 423.89538
• Monoisotopic Mass: 423.14620265
• SMILES: n12c([C@@H](N=C(c3c1ccc(c3)OC)c1ccc(cc1)Cl)CC(=O)NCC)nnc2C
• Canonical SMILES: CCNC(=O)C[C@@H]1N=C(c2ccc(cc2)Cl)c2c(n3c1nnc3C)ccc(c2)OC
• InChI: InChI=1S/C22H22ClN5O2/c1-4-24-20(29)12-18-22-27-26-13(2)28(22)19-10-9-16(30-3)11-17(19)21(25-18)14-5-7-15(23)8-6-14/h5-11,18H,4,12H2,1-3H3,(H,24,29)/t18-/m0/s1
• InChIKey: AAAQFGUYHFJNHI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(7S)-9-(4-chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl]-N-ethylacetamide
• IUPAC Traditional name: 2-[(7S)-9-(4-chlorophenyl)-12-methoxy-3-methyl-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-7-yl]-N-ethylacetamide
• Synonyms: GSK525762; GSK525762A; I-BET-762

Database IDs

• CAS Number: 1260907-17-2

CALCULATED PROPERTIES

• Acid pKa: 14.569729
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.532113
• LogD (pH = 7.4): 2.5655317
• Log P: 2.565975
• Molar Refractivity: 127.339 cm^3
• Polarizability: 44.510292 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Epigenetic Reader Domain

Product Information

• Salt Data: Free Base