5,5'-diallyl-2'-(2-((4-isothiocyanatobutyl)sulfinyl)ethoxy)-[1,1'-biphenyl]-2-ol

ID: ALA5275838

Chembl Id: CHEMBL5275838

Max Phase: Preclinical

Molecular Formula: C25H29NO3S2

Molecular Weight: 455.65

Names and Identifiers

Canonical SMILES:  C=CCc1ccc(O)c(-c2cc(CC=C)ccc2OCC[S+]([O-])CCCCN=C=S)c1

Standard InChI:  InChI=1S/C25H29NO3S2/c1-3-7-20-9-11-24(27)22(17-20)23-18-21(8-4-2)10-12-25(23)29-14-16-31(28)15-6-5-13-26-19-30/h3-4,9-12,17-18,27H,1-2,5-8,13-16H2

Standard InChI Key:  DCYRFSQCNZBYOA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5275838

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 455.65

Molecular Weight (Monoisotopic): 455.1589

AlogP: 5.53

#Rotatable Bonds: 14

Polar Surface Area: 64.88

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 8.98

CX Basic pKa: 0.73

CX LogP: 5.56

CX LogD: 5.55

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.13

Np Likeness Score: 0.62

References

1. Tao C, Chen J, Huang X, Chen Z, Li X, Li Y, Xu Y, Ma M, Wu Z..  (2020)  CT1-3, a novel magnolol-sulforaphane hybrid suppresses tumorigenesis through inducing mitochondria-mediated apoptosis and inhibiting epithelial mesenchymal transition.,  199  [PMID:32416457] [10.1016/j.ejmech.2020.112441]

Source

Source(1):

• Scientific Literature