ID: ALA3910462

Max Phase: Preclinical

Molecular Formula: C13H8F6O2

Molecular Weight: 310.19

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1cc2ccccc2cc1C(O)(C(F)(F)F)C(F)(F)F

Standard InChI:  InChI=1S/C13H8F6O2/c14-12(15,16)11(21,13(17,18)19)9-5-7-3-1-2-4-8(7)6-10(9)20/h1-6,20-21H

Standard InChI Key:  RFZOXGFWJVFFKB-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: 310.19

Molecular Weight (Monoisotopic): 310.0428

AlogP: 3.86

#Rotatable Bonds: 1

Polar Surface Area: 40.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 2

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 7.19

CX Basic pKa:

CX LogP: 3.79

CX LogD: 3.37

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.79

Np Likeness Score: 0.11

References

1. Li Y, Xia G, Guo Q, Wu L, Chen S, Yang Z, Wang W, Zhang ZY, Zhou X, Jiang ZX..  (2016)  Design, synthesis and evaluation of novel ¹⁹F magnetic resonance sensitive protein tyrosine phosphatase inhibitors.,  7  (8): [PMID:27529021] [10.1039/C6MD00277C]

Source

Source(1):

• Scientific Literature