ID: ALA99724

Max Phase: Preclinical

Molecular Formula: C16H10ClNO2

Molecular Weight: 283.71

Molecule Type: Small molecule

Representations

Canonical SMILES:  NC(=O)C1=C(c2ccc(Cl)cc2)c2ccccc2C1=O

Standard InChI:  InChI=1S/C16H10ClNO2/c17-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)15(19)14(13)16(18)20/h1-8H,(H2,18,20)

Standard InChI Key:  WKDFVEBWKFYAFT-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: 283.71

Molecular Weight (Monoisotopic): 283.0400

AlogP: 2.82

#Rotatable Bonds: 2

Polar Surface Area: 60.16

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.86

Np Likeness Score: -0.18

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