ID: ALA4064692

Max Phase: Preclinical

Molecular Formula: C26H25NO3

Molecular Weight: 399.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCn1c2ccccc2c2cc(/C=C/C(=O)CCc3ccc(O)c(OC)c3)ccc21

Standard InChI:  InChI=1S/C26H25NO3/c1-3-27-23-7-5-4-6-21(23)22-16-18(10-14-24(22)27)8-12-20(28)13-9-19-11-15-25(29)26(17-19)30-2/h4-8,10-12,14-17,29H,3,9,13H2,1-2H3/b12-8+

Standard InChI Key:  JLXZQBIREIFQJL-XYOKQWHBSA-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: 399.49

Molecular Weight (Monoisotopic): 399.1834

AlogP: 5.74

#Rotatable Bonds: 7

Polar Surface Area: 51.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.95

CX Basic pKa:

CX LogP: 5.98

CX LogD: 5.98

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.40

Np Likeness Score: 0.34

References

1. Kim YJ, Jeon Y, Kim T, Lim WC, Ham J, Park YN, Kim TJ, Ko H..  (2017)  Combined treatment with zingerone and its novel derivative synergistically inhibits TGF-β1 induced epithelial-mesenchymal transition, migration and invasion of human hepatocellular carcinoma cells.,  27  (4): [PMID:28110870] [10.1016/j.bmcl.2016.12.042]

Source

Source(1):

• Scientific Literature