5,5'-dimethoxy-2,2'-bis(4-methoxyphenyl)-7,7'-dimethyl-4H,4'H-8,8'-bichromene-4,4'-dione

ID: ALA4450937

Chembl Id: CHEMBL4450937

PubChem CID: 155522518

Max Phase: Preclinical

Molecular Formula: C36H30O8

Molecular Weight: 590.63

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(=O)c3c(OC)cc(C)c(-c4c(C)cc(OC)c5c(=O)cc(-c6ccc(OC)cc6)oc45)c3o2)cc1

Standard InChI:  InChI=1S/C36H30O8/c1-19-15-29(41-5)33-25(37)17-27(21-7-11-23(39-3)12-8-21)43-35(33)31(19)32-20(2)16-30(42-6)34-26(38)18-28(44-36(32)34)22-9-13-24(40-4)14-10-22/h7-18H,1-6H3

Standard InChI Key:  HPQKTTHLCZAWTM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4450937

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 590.63

Molecular Weight (Monoisotopic): 590.1941

AlogP: 7.55

#Rotatable Bonds: 7

Polar Surface Area: 97.34

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.00

CX LogD: 6.00

Aromatic Rings: 6

Heavy Atoms: 44

QED Weighted: 0.19

Np Likeness Score: 0.36

References

1. Kikuchi H, Hoshikawa T, Kurata S, Katou Y, Oshima Y..  (2016)  Design and Synthesis of Structure-Simplified Derivatives of Gonytolide for the Promotion of Innate Immune Responses.,  79  (5): [PMID:27082979] [10.1021/acs.jnatprod.5b00829]

Source

Source(1):

• Scientific Literature