4,6-Bis(benzyloxy)-3-phenylbenzofuran

ID: ALA4565715

Chembl Id: CHEMBL4565715

PubChem CID: 138454795

Max Phase: Preclinical

Molecular Formula: C28H22O3

Molecular Weight: 406.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  c1ccc(COc2cc(OCc3ccccc3)c3c(-c4ccccc4)coc3c2)cc1

Standard InChI:  InChI=1S/C28H22O3/c1-4-10-21(11-5-1)18-29-24-16-26(30-19-22-12-6-2-7-13-22)28-25(20-31-27(28)17-24)23-14-8-3-9-15-23/h1-17,20H,18-19H2

Standard InChI Key:  JDNZULXLMHWPAY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4565715

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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: 406.48

Molecular Weight (Monoisotopic): 406.1569

AlogP: 7.26

#Rotatable Bonds: 7

Polar Surface Area: 31.60

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.91

CX LogD: 6.91

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.29

Np Likeness Score: -0.03

References

1. Fan X, He H, Li J, Luo G, Zheng Y, Zhou JK, He J, Pu W, Zhao Y..  (2019)  Discovery of 4,6-bis(benzyloxy)-3-phenylbenzofuran as a novel Pin1 inhibitor to suppress hepatocellular carcinoma via upregulating microRNA biogenesis.,  27  (11): [PMID:31027708] [10.1016/j.bmc.2019.04.028]

Source

Source(1):

• Scientific Literature