{[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}urea

• ChemBase ID: 4898
• Molecular Formular: C21H18N4O2
• Molecular Mass: 358.39322
• Monoisotopic Mass: 358.14297584
• SMILES: n1ccc2c(c1)cc([nH]2)c1cccc(c1O)c1cccc(c1)CNC(=O)N
• Canonical SMILES: NC(=O)NCc1cccc(c1)c1cccc(c1O)c1cc2c([nH]1)ccnc2
• InChI: InChI=1S/C21H18N4O2/c22-21(27)24-11-13-3-1-4-14(9-13)16-5-2-6-17(20(16)26)19-10-15-12-23-8-7-18(15)25-19/h1-10,12,25-26H,11H2,(H3,22,24,27)
• InChIKey: SRPOHNDQBDHONJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}urea
• IUPAC Traditional name: [3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methylurea
• Synonyms: [2'-HYDROXY-3'-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA

Database IDs

• PubChem SID: 99443718; 160968330
• PubChem CID: 15942655

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.416052
• H Acceptors: 3
• H Donor: 4
• LogD (pH = 5.5): 1.397595
• LogD (pH = 7.4): 1.7039783
• Log P: 2.163563
• Molar Refractivity: 103.7123 cm^3
• Polarizability: 43.26976 Å^3
• Polar Surface Area: 104.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.69
• LOG S: -4.81
• Solubility (Water): 5.60e-03 g/l

DETAILS

DrugBank - DB07247

Drug information: experimental