ID: ALA3359425

Max Phase: Preclinical

Molecular Formula: C21H17F3O3

Molecular Weight: 374.36

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)C=Cc2c(ccc(C(=O)/C=C/c3ccc(C(F)(F)F)cc3)c2O)O1

Standard InChI:  InChI=1S/C21H17F3O3/c1-20(2)12-11-16-18(27-20)10-8-15(19(16)26)17(25)9-5-13-3-6-14(7-4-13)21(22,23)24/h3-12,26H,1-2H3/b9-5+

Standard InChI Key:  DSYGKEDDWNCOMV-WEVVVXLNSA-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: 374.36

Molecular Weight (Monoisotopic): 374.1130

AlogP: 5.49

#Rotatable Bonds: 3

Polar Surface Area: 46.53

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.06

CX Basic pKa:

CX LogP: 6.02

CX LogD: 5.52

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.57

Np Likeness Score: 1.08

References

1. Wang L, Chen G, Lu X, Wang S, Han S, Li Y, Ping G, Jiang X, Li H, Yang J, Wu C..  (2015)  Novel chalcone derivatives as hypoxia-inducible factor (HIF)-1 inhibitor: synthesis, anti-invasive and anti-angiogenic properties.,  89  [PMID:25462229] [10.1016/j.ejmech.2014.10.036]

Source

Source(1):

• Scientific Literature