ID: ALA4087450

Max Phase: Preclinical

Molecular Formula: C32H32O8

Molecular Weight: 544.60

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C32H32O8/c1-4-38-30-18-21(9-14-27(30)35)7-12-25(33)24(17-23-11-16-29(37)32(20-23)40-6-3)26(34)13-8-22-10-15-28(36)31(19-22)39-5-2/h7-20,35-37H,4-6H2,1-3H3/b12-7+,13-8+

Standard InChI Key:  HGZMTHZGWHPSHU-INOXDZRUSA-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: 544.60

Molecular Weight (Monoisotopic): 544.2097

AlogP: 5.95

#Rotatable Bonds: 13

Polar Surface Area: 122.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.57

CX Basic pKa:

CX LogP: 6.79

CX LogD: 6.76

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.14

Np Likeness Score: 0.09

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