ID: ALA3741744

Max Phase: Preclinical

Molecular Formula: C19H18O7

Molecular Weight: 358.35

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)ccc1O

Standard InChI:  InChI=1S/C19H18O7/c1-22-14-7-10(5-6-11(14)20)13-8-12(21)17-15(26-13)9-16(23-2)18(24-3)19(17)25-4/h5-9,20H,1-4H3

Standard InChI Key:  DTWRFKKTAKDLCF-UHFFFAOYSA-N

Molecule Features

Natural Product: Yes

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: 358.35

Molecular Weight (Monoisotopic): 358.1053

AlogP: 3.20

#Rotatable Bonds: 5

Polar Surface Area: 87.36

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.20

CX Basic pKa:

CX LogP: 2.03

CX LogD: 2.03

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.75

Np Likeness Score: 1.10

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