ID: ALA5286656

Max Phase: Preclinical

Molecular Formula: C23H30O7

Molecular Weight: 418.49

Representations

Canonical SMILES:  COc1cc(CCC(=O)CCc2cc(OC)c(OC)c(OC)c2)cc(OC)c1OC

Standard InChI:  InChI=1S/C23H30O7/c1-25-18-11-15(12-19(26-2)22(18)29-5)7-9-17(24)10-8-16-13-20(27-3)23(30-6)21(14-16)28-4/h11-14H,7-10H2,1-6H3

Standard InChI Key:  VIAMWZFTUSGQKJ-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 418.49

Molecular Weight (Monoisotopic): 418.1992

AlogP: 3.87

#Rotatable Bonds: 12

Polar Surface Area: 72.45

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 3.72

CX LogD: 3.72

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.52

Np Likeness Score: 0.35

References

1. Francisco KR, Monti L, Yang W, Park H, Liu LJ, Watkins K, Amarasinghe DK, Nalli M, Roberto Polaquini C, Regasini LO, Eduardo Miller Crotti A, Silvestri R, Guidi Magalhães L, Caffrey CR..  (2023)  Structure-activity relationship of dibenzylideneacetone analogs against the neglected disease pathogen, Trypanosoma brucei.,  81  [PMID:36608774] [10.1016/j.bmcl.2023.129123]

Source

Source(1):

• Scientific Literature