ID: ALA3747480

Max Phase: Preclinical

Molecular Formula: C29H27N3O7S2

Molecular Weight: 593.68

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)OCCSc2nc(-c3ccc(S(C)(=O)=O)cc3)n(-c3ccccc3)n2)ccc1OC(C)=O

Standard InChI:  InChI=1S/C29H27N3O7S2/c1-20(33)39-25-15-9-21(19-26(25)37-2)10-16-27(34)38-17-18-40-29-30-28(32(31-29)23-7-5-4-6-8-23)22-11-13-24(14-12-22)41(3,35)36/h4-16,19H,17-18H2,1-3H3/b16-10+

Standard InChI Key:  LFNCNQHHAWBDBV-MHWRWJLKSA-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: 593.68

Molecular Weight (Monoisotopic): 593.1290

AlogP: 4.62

#Rotatable Bonds: 11

Polar Surface Area: 126.68

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.08

CX LogD: 5.08

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.08

Np Likeness Score: -0.97

References

1. Cai H, Huang X, Xu S, Shen H, Zhang P, Huang Y, Jiang J, Sun Y, Jiang B, Wu X, Yao H, Xu J..  (2016)  Discovery of novel hybrids of diaryl-1,2,4-triazoles and caffeic acid as dual inhibitors of cyclooxygenase-2 and 5-lipoxygenase for cancer therapy.,  108  [PMID:26638042] [10.1016/j.ejmech.2015.11.013]

Source

Source(1):

• Scientific Literature