ID: ALA4290935

Max Phase: Preclinical

Molecular Formula: C31H26O6

Molecular Weight: 494.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)c2c(=O)c(-c3ccc(OCc4ccccc4)c(OCc4ccccc4)c3)coc2c1

Standard InChI:  InChI=1S/C31H26O6/c1-33-24-16-28(34-2)30-29(17-24)37-20-25(31(30)32)23-13-14-26(35-18-21-9-5-3-6-10-21)27(15-23)36-19-22-11-7-4-8-12-22/h3-17,20H,18-19H2,1-2H3

Standard InChI Key:  WARRWOYPGIDNCX-UHFFFAOYSA-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: 494.54

Molecular Weight (Monoisotopic): 494.1729

AlogP: 6.64

#Rotatable Bonds: 9

Polar Surface Area: 67.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.16

CX LogD: 6.16

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.23

Np Likeness Score: 0.28

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