ID: ALA33408

Max Phase: Preclinical

Molecular Formula: C13H7F3O3

Molecular Weight: 268.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc2cccc(C(=O)C(F)(F)F)c2c1

Standard InChI:  InChI=1S/C13H7F3O3/c14-13(15,16)11(17)9-3-1-2-7-4-5-8(12(18)19)6-10(7)9/h1-6H,(H,18,19)

Standard InChI Key:  ASJPCQMGGRJUPD-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: 268.19

Molecular Weight (Monoisotopic): 268.0347

AlogP: 3.28

#Rotatable Bonds: 2

Polar Surface Area: 54.37

Molecular Species: ACID

HBA: 2

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 3.98

CX Basic pKa:

CX LogP: 3.31

CX LogD: 0.14

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.85

Np Likeness Score: -0.50

References

1. Garigipati RS, Seibel G, Mayer RJ, Bolognese B, McCord M, Marshall LA, Adams JL.  (1997)  Novel frameworks for trifluoromethyl ketone and phosphonate tsa inhibitors of type II PLA2,  7  (11): [10.1016/S0960-894X(97)00246-1]

Source

Source(1):

• Scientific Literature