2,6-bis(4-nitrobenzylidene)-4-phenylcyclohexan-1-one

ID: ALA5286773

Chembl Id: CHEMBL5286773

Max Phase: Preclinical

Molecular Formula: C26H20N2O5

Molecular Weight: 440.46

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccc([N+](=O)[O-])cc2)CC(c2ccccc2)C/C1=C\c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C26H20N2O5/c29-26-22(14-18-6-10-24(11-7-18)27(30)31)16-21(20-4-2-1-3-5-20)17-23(26)15-19-8-12-25(13-9-19)28(32)33/h1-15,21H,16-17H2/b22-14+,23-15+

Standard InChI Key:  ACYYHLDLAWZSRL-HOFJZWJUSA-N

Alternative Forms

1. Parent:

   

   ALA5286773

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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: 440.46

Molecular Weight (Monoisotopic): 440.1372

AlogP: 6.12

#Rotatable Bonds: 5

Polar Surface Area: 103.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.90

CX LogD: 6.90

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -0.40

References

1. Moreira J, Saraiva L, Pinto MM, Cidade H..  (2020)  Diarylpentanoids with antitumor activity: A critical review of structure-activity relationship studies.,  192  [PMID:32172081] [10.1016/j.ejmech.2020.112177]

Source

Source(1):

• Scientific Literature