4-allyl-2-[3-allyl-4-[(2,6-dichlorophenyl)methoxy]phenyl]phenol

ID: ALA4636292

Chembl Id: CHEMBL4636292

PubChem CID: 156013787

Max Phase: Preclinical

Molecular Formula: C25H22Cl2O2

Molecular Weight: 425.36

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=CCc1ccc(O)c(-c2ccc(OCc3c(Cl)cccc3Cl)c(CC=C)c2)c1

Standard InChI:  InChI=1S/C25H22Cl2O2/c1-3-6-17-10-12-24(28)20(14-17)18-11-13-25(19(15-18)7-4-2)29-16-21-22(26)8-5-9-23(21)27/h3-5,8-15,28H,1-2,6-7,16H2

Standard InChI Key:  XZBRPBMVYOIWBX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4636292

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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: 425.36

Molecular Weight (Monoisotopic): 424.0997

AlogP: 7.40

#Rotatable Bonds: 8

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.23

CX Basic pKa: ┄

CX LogP: 8.29

CX LogD: 8.28

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.38

Np Likeness Score: -0.01

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