3-(3-{[4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-3-azatricyclo[7.3.1.05,13]trideca-1(13),5,7,9,11-pentaene-2,4-dione

• ChemBase ID: 313229
• Molecular Formular: C29H23N5O3S
• Molecular Mass: 521.58962
• Monoisotopic Mass: 521.15216062
• SMILES: c1cc2c3c(c1)c(=O)n(c(=O)c3ccc2)CCCSc1n(c(nn1)c1ccncc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(SCCCn2c(=O)c3cccc4c3c(c2=O)ccc4)nnc1c1ccncc1
• InChI: InChI=1S/C29H23N5O3S/c1-37-22-11-9-21(10-12-22)34-26(20-13-15-30-16-14-20)31-32-29(34)38-18-4-17-33-27(35)23-7-2-5-19-6-3-8-24(25(19)23)28(33)36/h2-3,5-16H,4,17-18H2,1H3
• InChIKey: RNUXIZKXJOGYQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{[4-(4-methoxyphenyl)-5-(pyridin-4-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}propyl)-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• IUPAC Traditional name: 3-(3-{[4-(4-methoxyphenyl)-5-(pyridin-4-yl)-1,2,4-triazol-3-yl]sulfanyl}propyl)-3-azatricyclo[7.3.1.0^5,^1^3]trideca-1(13),5,7,9,11-pentaene-2,4-dione
• Synonyms: WIKI4

Database IDs

• CAS Number: 838818-26-1

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.4220195
• LogD (pH = 7.4): 4.428995
• Log P: 4.4290853
• Molar Refractivity: 169.47 cm^3
• Polarizability: 57.930416 Å^3
• Polar Surface Area: 90.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: beta-catenin; Wnt

Product Information

• Salt Data: Free Base