ID: ALA3739950

Max Phase: Preclinical

Molecular Formula: C13H8O6

Molecular Weight: 260.20

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1cc(-c2ccco2)oc2cc(O)c(O)c(O)c12

Standard InChI:  InChI=1S/C13H8O6/c14-6-4-9(8-2-1-3-18-8)19-10-5-7(15)12(16)13(17)11(6)10/h1-5,15-17H

Standard InChI Key:  CIVXKMRCCXLILQ-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: 260.20

Molecular Weight (Monoisotopic): 260.0321

AlogP: 2.17

#Rotatable Bonds: 1

Polar Surface Area: 104.04

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 6.75

CX Basic pKa:

CX LogP: 1.77

CX LogD: 1.00

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.58

Np Likeness Score: 0.77

References

1. Lee HS, Ku B, Park TH, Park H, Choi JK, Chang KT, Kim CH, Ryu SE, Kim SJ..  (2016)  Identification of novel protein tyrosine phosphatase sigma inhibitors promoting neurite extension.,  26  (1): [PMID:26602279] [10.1016/j.bmcl.2015.11.026]

Source

Source(1):

• Scientific Literature