ID: ALA238137

Max Phase: Preclinical

Molecular Formula: C23H16F6O5

Molecular Weight: 486.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1ccccc1

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

Standard InChI Key:  YEBIAMGZPKOWOL-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: 3.28

CX Basic pKa:

CX LogP: 5.96

CX LogD: 2.53

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -0.36

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