ID: ALA99077

Max Phase: Preclinical

Molecular Formula: C12H11NO2

Molecular Weight: 201.22

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCC1=C(C(N)=O)C(=O)c2ccccc21

Standard InChI:  InChI=1S/C12H11NO2/c1-2-7-8-5-3-4-6-9(8)11(14)10(7)12(13)15/h3-6H,2H2,1H3,(H2,13,15)

Standard InChI Key:  XLJKNYWLMKVQLW-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: 201.22

Molecular Weight (Monoisotopic): 201.0790

AlogP: 1.53

#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: 1.44

CX LogD: 1.44

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.74

Np Likeness Score: 0.10

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