ID: ALA4079569

Max Phase: Preclinical

Molecular Formula: C30H28O8

Molecular Weight: 516.55

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C30H28O8/c1-3-37-29-17-19(7-13-26(29)34)5-10-23(31)22(15-21-9-12-25(33)28(36)16-21)24(32)11-6-20-8-14-27(35)30(18-20)38-4-2/h5-18,33-36H,3-4H2,1-2H3/b10-5+,11-6+

Standard InChI Key:  YVDUVHIQRONFLP-YOYBCKCWSA-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: 516.55

Molecular Weight (Monoisotopic): 516.1784

AlogP: 5.25

#Rotatable Bonds: 11

Polar Surface Area: 133.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 8.38

CX Basic pKa:

CX LogP: 6.29

CX LogD: 6.24

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.12

Np Likeness Score: 0.24

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