ID: ALA101457

Max Phase: Preclinical

Molecular Formula: C17H13NO3

Molecular Weight: 279.30

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2=C(C(N)=O)C(=O)c3ccccc32)cc1

Standard InChI:  InChI=1S/C17H13NO3/c1-21-11-8-6-10(7-9-11)14-12-4-2-3-5-13(12)16(19)15(14)17(18)20/h2-9H,1H3,(H2,18,20)

Standard InChI Key:  IMLUVBRWDDJIOV-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: 279.30

Molecular Weight (Monoisotopic): 279.0895

AlogP: 2.18

#Rotatable Bonds: 3

Polar Surface Area: 69.39

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 1.97

CX LogD: 1.97

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.88

Np Likeness Score: 0.08

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