ID: ALA2259642

Max Phase: Preclinical

Molecular Formula: C23H24O6

Molecular Weight: 396.44

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C23H24O6/c1-3-28-22-13-16(7-11-20(22)26)5-9-18(24)15-19(25)10-6-17-8-12-21(27)23(14-17)29-4-2/h5-14,26-27H,3-4,15H2,1-2H3/b9-5+,10-6+

Standard InChI Key:  WFBJOIOFNYPMJI-NXZHAISVSA-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: 396.44

Molecular Weight (Monoisotopic): 396.1573

AlogP: 4.15

#Rotatable Bonds: 10

Polar Surface Area: 93.06

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 9.07

CX Basic pKa:

CX LogP: 4.84

CX LogD: 4.83

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.46

Np Likeness Score: 0.49

References

1. Al-Wabli RI, AboulWafa OM, Youssef KM.  (2012)  Synthesis of curcumin and ethylcurcumin bioconjugates as potential antitumor agents,  21  (6): [10.1007/s00044-011-9587-3]

2. 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