ID: ALA238138

Max Phase: Preclinical

Molecular Formula: C24H15F9O5

Molecular Weight: 554.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=C(O)COc1c(O)cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc1OCc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C24H15F9O5/c25-22(26,27)15-3-1-12(2-4-15)10-37-19-8-14(7-18(34)21(19)38-11-20(35)36)13-5-16(23(28,29)30)9-17(6-13)24(31,32)33/h1-9,34H,10-11H2,(H,35,36)

Standard InChI Key:  QHFIVRUGDPOWOS-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: 554.36

Molecular Weight (Monoisotopic): 554.0776

AlogP: 7.16

#Rotatable Bonds: 7

Polar Surface Area: 75.99

Molecular Species: ACID

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.20

CX Basic pKa:

CX LogP: 6.84

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.30

Np Likeness Score: -0.35

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