ID: ALA3928298

Max Phase: Preclinical

Molecular Formula: C10H8F6O2

Molecular Weight: 274.16

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccc(O)c(C(O)(C(F)(F)F)C(F)(F)F)c1

Standard InChI:  InChI=1S/C10H8F6O2/c1-5-2-3-7(17)6(4-5)8(18,9(11,12)13)10(14,15)16/h2-4,17-18H,1H3

Standard InChI Key:  LGKUFDANPMXPQT-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: 274.16

Molecular Weight (Monoisotopic): 274.0428

AlogP: 3.01

#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: 7.25

CX Basic pKa:

CX LogP: 3.31

CX LogD: 2.93

Aromatic Rings: 1

Heavy Atoms: 18

QED Weighted: 0.77

Np Likeness Score: -0.14

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