ID: ALA4103032

Max Phase: Preclinical

Molecular Formula: C28H24O8

Molecular Weight: 488.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(/C=C/C(=O)C(=Cc2ccc(O)c(O)c2)C(=O)/C=C/c2ccc(O)c(OC)c2)ccc1O

Standard InChI:  InChI=1S/C28H24O8/c1-35-27-15-17(5-11-24(27)32)3-8-21(29)20(13-19-7-10-23(31)26(34)14-19)22(30)9-4-18-6-12-25(33)28(16-18)36-2/h3-16,31-34H,1-2H3/b8-3+,9-4+

Standard InChI Key:  PPQJKALSFYQWHX-BQYBEJQRSA-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: 488.49

Molecular Weight (Monoisotopic): 488.1471

AlogP: 4.47

#Rotatable Bonds: 9

Polar Surface Area: 133.52

Molecular Species: NEUTRAL

HBA: 8

HBD: 4

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.38

CX Basic pKa:

CX LogP: 5.57

CX LogD: 5.53

Aromatic Rings: 3

Heavy Atoms: 36

QED Weighted: 0.15

Np Likeness Score: 0.40

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