5,7-dimethoxy-3-(3-((4-(trifluoromethyl)benzyl)oxy)phenyl)-4H-chromen-4-one

ID: ALA4289632

Chembl Id: CHEMBL4289632

PubChem CID: 145989297

Max Phase: Preclinical

Molecular Formula: C25H19F3O5

Molecular Weight: 456.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c2c(=O)c(-c3cccc(OCc4ccc(C(F)(F)F)cc4)c3)coc2c1

Standard InChI:  InChI=1S/C25H19F3O5/c1-30-19-11-21(31-2)23-22(12-19)33-14-20(24(23)29)16-4-3-5-18(10-16)32-13-15-6-8-17(9-7-15)25(26,27)28/h3-12,14H,13H2,1-2H3

Standard InChI Key:  FSAZJPSATPWAAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4289632

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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

Calculated Properties

Molecular Weight: 456.42

Molecular Weight (Monoisotopic): 456.1185

AlogP: 6.08

#Rotatable Bonds: 6

Polar Surface Area: 57.90

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.47

CX LogD: 5.47

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.35

Np Likeness Score: -0.07

References

1. Berardozzi S, Bernardi F, Infante P, Ingallina C, Toscano S, De Paolis E, Alfonsi R, Caimano M, Botta B, Mori M, Di Marcotullio L, Ghirga F..  (2018)  Synergistic inhibition of the Hedgehog pathway by newly designed Smo and Gli antagonists bearing the isoflavone scaffold.,  156  [PMID:30025349] [10.1016/j.ejmech.2018.07.017]

Source

Source(1):

• Scientific Literature