(E)-3-(4-((3,7-dimethylocta-2,6-dien-1-yl)oxy)-3-methoxyphenyl)-5,7-dimethoxy-4H-chromen-4-one

ID: ALA4282652

Chembl Id: CHEMBL4282652

PubChem CID: 87057450

Max Phase: Preclinical

Molecular Formula: C28H32O6

Molecular Weight: 464.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(OC)c2c(=O)c(-c3ccc(OC/C=C(\C)CCC=C(C)C)c(OC)c3)coc2c1

Standard InChI:  InChI=1S/C28H32O6/c1-18(2)8-7-9-19(3)12-13-33-23-11-10-20(14-24(23)31-5)22-17-34-26-16-21(30-4)15-25(32-6)27(26)28(22)29/h8,10-12,14-17H,7,9,13H2,1-6H3/b19-12+

Standard InChI Key:  HGELQBUPICSRJG-XDHOZWIPSA-N

Alternative Forms

1. Parent:

   

   ALA4282652

   3-[4-[(2E)-3,7-dimethylocta-2,6-dienoxy]-3-methoxyphenyl]-5,7-dimethoxychromen-4-one

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: 464.56

Molecular Weight (Monoisotopic): 464.2199

AlogP: 6.56

#Rotatable Bonds: 10

Polar Surface Area: 67.13

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.73

CX LogD: 5.73

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.32

Np Likeness Score: 1.24

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