ID: ALA3929350

Max Phase: Preclinical

Molecular Formula: C15H10F6O2

Molecular Weight: 336.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  Oc1ccc(-c2ccccc2)cc1C(O)(C(F)(F)F)C(F)(F)F

Standard InChI:  InChI=1S/C15H10F6O2/c16-14(17,18)13(23,15(19,20)21)11-8-10(6-7-12(11)22)9-4-2-1-3-5-9/h1-8,22-23H

Standard InChI Key:  OTGXBGJFEDVGNI-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: 336.23

Molecular Weight (Monoisotopic): 336.0585

AlogP: 4.37

#Rotatable Bonds: 2

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: 7.20

CX Basic pKa:

CX LogP: 4.44

CX LogD: 4.03

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -0.04

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