ID: ALA4097596

Max Phase: Preclinical

Molecular Formula: C34H36O8

Molecular Weight: 572.65

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOc1cc(/C=C/C(=O)C(=Cc2ccc(OCC)c(OCC)c2)C(=O)/C=C/c2ccc(O)c(OCC)c2)ccc1O

Standard InChI:  InChI=1S/C34H36O8/c1-5-39-31-18-13-25(22-34(31)42-8-4)19-26(27(35)14-9-23-11-16-29(37)32(20-23)40-6-2)28(36)15-10-24-12-17-30(38)33(21-24)41-7-3/h9-22,37-38H,5-8H2,1-4H3/b14-9+,15-10+

Standard InChI Key:  KAVGHCWZCNXGIL-AOEKMSOUSA-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: 572.65

Molecular Weight (Monoisotopic): 572.2410

AlogP: 6.64

#Rotatable Bonds: 15

Polar Surface Area: 111.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.79

CX Basic pKa:

CX LogP: 7.29

CX LogD: 7.27

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.12

Np Likeness Score: 0.04

References

1. Rišiaňová L, Fischer-Fodor E, Valentová J, Tatomir C, Corina Decea N, Virag P, Pechová I, Devínsky F, Miklášová N..  (2017)  Synthesis, structural characterization and biological activity of novel Knoevenagel condensates on DLD-1 human colon carcinoma.,  27  (11): [PMID:28438541] [10.1016/j.bmcl.2017.04.031]

Source

Source(1):

• Scientific Literature