1-benzyl-1-hydroxy-3-{[3-(2-hydroxy-3-{5H-pyrrolo[3,2-c]pyridin-2-yl}phenyl)phenyl]methyl}urea

ID: ALA208951

Chembl Id: CHEMBL208951

PubChem CID: 23646883

Max Phase: Preclinical

Molecular Formula: C28H24N4O3

Molecular Weight: 464.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1cccc(-c2cccc(-c3cc4c[nH]ccc-4n3)c2O)c1)N(O)Cc1ccccc1

Standard InChI:  InChI=1S/C28H24N4O3/c33-27-23(10-5-11-24(27)26-15-22-17-29-13-12-25(22)31-26)21-9-4-8-20(14-21)16-30-28(34)32(35)18-19-6-2-1-3-7-19/h1-15,17,29,33,35H,16,18H2,(H,30,34)

Standard InChI Key:  CFODRTQCKKYLGR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA208951

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

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 464.53

Molecular Weight (Monoisotopic): 464.1848

AlogP: 5.66

#Rotatable Bonds: 6

Polar Surface Area: 101.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 4

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.68

CX Basic pKa: 4.11

CX LogP: 5.14

CX LogD: 5.12

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.19

Np Likeness Score: -0.57

References

1. Riggs JR, Hu H, Kolesnikov A, Leahy EM, Wesson KE, Shrader WD, Vijaykumar D, Wahl TA, Tong Z, Sprengeler PA, Green MJ, Yu C, Katz BA, Sanford E, Nguyen M, Cabuslay R, Young WB..  (2006)  Novel 5-azaindole factor VIIa inhibitors.,  16  (12): [PMID:16621549] [10.1016/j.bmcl.2006.03.049]

Source

Source(1):

• Scientific Literature