[2′-HYDROXY-3′-(1H-PYRROLO[3,2-C]PYRIDIN-2-YL)-BIPHENYL-3-YLMETHYL]-UREA

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Biphenyls and derivatives

Organic compounds

Benzenoids

Benzene and substituted derivatives

Biphenyls and derivatives

Calculated Property

kind Value Source
logP 2.69 ALOGPS
logS -4.8 ALOGPS
Water Solubility 5.60e-03 g/l ALOGPS
logP 2.16 ChemAxon
IUPAC Name {[3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}urea ChemAxon
Traditional IUPAC Name [3-(2-hydroxy-3-{1H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methylurea ChemAxon
Molecular Weight 358.3932 ChemAxon
Monoisotopic Weight 358.14297584 ChemAxon
SMILES NC(=O)NCC1=CC(=CC=C1)C1=C(O)C(=CC=C1)C1=CC2=C(N1)C=CN=C2 ChemAxon
Molecular Formula C21H18N4O2 ChemAxon
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) ChemAxon
InChIKey InChIKey=SRPOHNDQBDHONJ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 104.03 ChemAxon
Refractivity 103.71 ChemAxon
Polarizability 38.95 ChemAxon
Rotatable Bond Count 4 ChemAxon
H Bond Acceptor Count 3 ChemAxon
H Bond Donor Count 4 ChemAxon
pKa (strongest acidic) 9.42 ChemAxon
pKa (strongest basic) 8.22 ChemAxon
Physiological Charge 1 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Coagulation factor VII : in Human
  • Tissue factor : in Human