ID: ALA393866

Max Phase: Preclinical

Molecular Formula: C22H17F3O5

Molecular Weight: 418.37

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)COc1c(O)cc(-c2ccc(C(F)(F)F)cc2)cc1OCc1ccccc1

Standard InChI:  InChI=1S/C22H17F3O5/c23-22(24,25)17-8-6-15(7-9-17)16-10-18(26)21(30-13-20(27)28)19(11-16)29-12-14-4-2-1-3-5-14/h1-11,26H,12-13H2,(H,27,28)

Standard InChI Key:  YEZSSEUKBVVUDE-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: 418.37

Molecular Weight (Monoisotopic): 418.1028

AlogP: 5.12

#Rotatable Bonds: 7

Polar Surface Area: 75.99

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.39

CX Basic pKa:

CX LogP: 5.08

CX LogD: 1.68

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -0.40

References

1. Bhattarai BR, Shrestha S, Ham SW, Kim KR, Cheon HG, Lee KH, Cho H..  (2007)  2-O-carboxymethylpyrogallol derivatives as PTP1B inhibitors with antihyperglycemic activity.,  17  (19): [PMID:17728130] [10.1016/j.bmcl.2007.08.019]

Source

Source(1):

• Scientific Literature