4-[(4-amino-6-{7-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaen-8-yl}-1,3,5-triazin-2-yl)sulfanyl]butanamide

• ChemBase ID: 313228
• Molecular Formular: C19H18ClN5O2S
• Molecular Mass: 415.89652
• Monoisotopic Mass: 415.08697352
• SMILES: c1c2c3c(c(c1Cl)c1nc(nc(n1)N)SCCCC(=O)N)cccc3COC2
• Canonical SMILES: NC(=O)CCCSc1nc(N)nc(n1)c1c(Cl)cc2c3c1cccc3COC2
• InChI: InChI=1S/C19H18ClN5O2S/c20-13-7-11-9-27-8-10-3-1-4-12(15(10)11)16(13)17-23-18(22)25-19(24-17)28-6-2-5-14(21)26/h1,3-4,7H,2,5-6,8-9H2,(H2,21,26)(H2,22,23,24,25)
• InChIKey: VIGHQZSTZWNWFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-amino-6-{7-chloro-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}-1,3,5-triazin-2-yl)sulfanyl]butanamide
• IUPAC Traditional name: 4-[(4-amino-6-{7-chloro-3-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5(13),6,8,10-pentaen-8-yl}-1,3,5-triazin-2-yl)sulfanyl]butanamide
• Synonyms: CH5138303

Database IDs

• CAS Number: 959763-06-5

CALCULATED PROPERTIES

• Acid pKa: 15.087502
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.4998477
• LogD (pH = 7.4): 3.5004025
• Log P: 3.5004096
• Molar Refractivity: 124.0711 cm^3
• Polarizability: 43.748386 Å^3
• Polar Surface Area: 117.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: HSP (e.g. HSP90)

Product Information

• Salt Data: Free Base