ID: ALA3098850

Max Phase: Preclinical

Molecular Formula: C25H18FNO5S

Molecular Weight: 463.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)c1ccc(CN2C(=O)S/C(=C\c3ccc(OCc4ccccc4)c(F)c3)C2=O)cc1

Standard InChI:  InChI=1S/C25H18FNO5S/c26-20-12-18(8-11-21(20)32-15-17-4-2-1-3-5-17)13-22-23(28)27(25(31)33-22)14-16-6-9-19(10-7-16)24(29)30/h1-13H,14-15H2,(H,29,30)/b22-13-

Standard InChI Key:  HZDLZOOOGGUZNB-XKZIYDEJSA-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: 463.49

Molecular Weight (Monoisotopic): 463.0890

AlogP: 5.34

#Rotatable Bonds: 7

Polar Surface Area: 83.91

Molecular Species: ACID

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 4.07

CX Basic pKa:

CX LogP: 5.17

CX LogD: 2.04

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.48

Np Likeness Score: -1.37

References

1. Ottanà R, Maccari R, Mortier J, Caselli A, Amuso S, Camici G, Rotondo A, Wolber G, Paoli P..  (2014)  Synthesis, biological activity and structure-activity relationships of new benzoic acid-based protein tyrosine phosphatase inhibitors endowed with insulinomimetic effects in mouse C2C12 skeletal muscle cells.,  71  [PMID:24287560] [10.1016/j.ejmech.2013.11.001]

Source

Source(1):

• Scientific Literature