2-allyl-4-(5-allyl-2-benzyloxyphenyl)-1-benzyloxybenzene

ID: ALA4637088

Chembl Id: CHEMBL4637088

PubChem CID: 156012192

Max Phase: Preclinical

Molecular Formula: C32H30O2

Molecular Weight: 446.59

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCc1ccc(OCc2ccccc2)c(-c2ccc(OCc3ccccc3)c(CC=C)c2)c1

Standard InChI:  InChI=1S/C32H30O2/c1-3-11-25-17-19-32(34-24-27-15-9-6-10-16-27)30(21-25)28-18-20-31(29(22-28)12-4-2)33-23-26-13-7-5-8-14-26/h3-10,13-22H,1-2,11-12,23-24H2

Standard InChI Key:  FERQOSJSXDQYHM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4637088

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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: 446.59

Molecular Weight (Monoisotopic): 446.2246

AlogP: 7.97

#Rotatable Bonds: 11

Polar Surface Area: 18.46

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.95

CX LogD: 8.95

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.22

Np Likeness Score: 0.00

References

1. Zhu M, Li B, Ma H, Huang X, Wang H, Dai Y, Li Y, Li HM, Wu CZ..  (2020)  Synthesis and in vitro antitumor evaluation of honokiol derivatives.,  30  (2): [PMID:31831382] [10.1016/j.bmcl.2019.126849]

Source

Source(1):

• Scientific Literature