5,7-dimethoxy-3-(4-methoxy-3-((4-nitrobenzyl)oxy)phenyl)-4H-chromen-4-one

ID: ALA4278297

Chembl Id: CHEMBL4278297

PubChem CID: 145980489

Max Phase: Preclinical

Molecular Formula: C25H21NO8

Molecular Weight: 463.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c2c(=O)c(-c3ccc(OC)c(OCc4ccc([N+](=O)[O-])cc4)c3)coc2c1

Standard InChI:  InChI=1S/C25H21NO8/c1-30-18-11-22(32-3)24-23(12-18)34-14-19(25(24)27)16-6-9-20(31-2)21(10-16)33-13-15-4-7-17(8-5-15)26(28)29/h4-12,14H,13H2,1-3H3

Standard InChI Key:  FSOITKNQYQNQDV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4278297

   ---

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: 463.44

Molecular Weight (Monoisotopic): 463.1267

AlogP: 4.97

#Rotatable Bonds: 8

Polar Surface Area: 110.27

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: 0.04

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