ID: ALA236636

Max Phase: Preclinical

Molecular Formula: C23H16F6O5

Molecular Weight: 486.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)COc1c(O)cc(-c2ccc(C(F)(F)F)cc2)cc1OCc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C23H16F6O5/c24-22(25,26)16-5-1-13(2-6-16)11-33-19-10-15(9-18(30)21(19)34-12-20(31)32)14-3-7-17(8-4-14)23(27,28)29/h1-10,30H,11-12H2,(H,31,32)

Standard InChI Key:  VEHIDJYYFFEDCM-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: 486.36

Molecular Weight (Monoisotopic): 486.0902

AlogP: 6.14

#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: 3.30

CX Basic pKa:

CX LogP: 5.96

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.31

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