ID: ALA319570

Max Phase: Preclinical

Molecular Formula: C16H13NO2

Molecular Weight: 251.29

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)C1=C(c2ccccc2)c2ccccc2C1O

Standard InChI:  InChI=1S/C16H13NO2/c17-16(19)14-13(10-6-2-1-3-7-10)11-8-4-5-9-12(11)15(14)18/h1-9,15,18H,(H2,17,19)

Standard InChI Key:  XUQLQFBLDQBOPT-UHFFFAOYSA-N

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

Properties

Molecular Weight: 251.29

Molecular Weight (Monoisotopic): 251.0946

AlogP: 2.02

#Rotatable Bonds: 2

Polar Surface Area: 63.32

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.51

CX Basic pKa:

CX LogP: 1.69

CX LogD: 1.69

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: 0.17

References

1. Barvian M, Panek R, Lu G, Kraker A, Amar A, Hartl B, Hamby J, Showalter H.  (1997)  1-Oxo-3-aryl-1H-indene-2-carboxylic acid derivatives as selective inhibitors of fibroblast growth factor receptor-1 tyrosine kinase,  7  (22): [10.1016/S0960-894X(97)10110-X]

Source

Source(1):

• Scientific Literature