3,5-di(benzylidene)-1-(4-(3-(3,4-dichlorophenyl)-3-oxoprop-1-en-1-yl)benzoyl)piperidin-4-one

ID: ALA5275528

Chembl Id: CHEMBL5275528

Max Phase: Preclinical

Molecular Formula: C35H25Cl2NO3

Molecular Weight: 578.50

Names and Identifiers

Canonical SMILES:  O=C1/C(=C/c2ccccc2)CN(C(=O)c2ccc(/C=C/C(=O)c3ccc(Cl)c(Cl)c3)cc2)C/C1=C\c1ccccc1

Standard InChI:  InChI=1S/C35H25Cl2NO3/c36-31-17-16-28(21-32(31)37)33(39)18-13-24-11-14-27(15-12-24)35(41)38-22-29(19-25-7-3-1-4-8-25)34(40)30(23-38)20-26-9-5-2-6-10-26/h1-21H,22-23H2/b18-13+,29-19+,30-20+

Standard InChI Key:  QIHCVXCSOJXAPT-BWSYVPLUSA-N

Alternative Forms

1. Parent:

   

   ALA5275528

   ---

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: 578.50

Molecular Weight (Monoisotopic): 577.1211

AlogP: 8.08

#Rotatable Bonds: 6

Polar Surface Area: 54.45

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 8.49

CX LogD: 8.49

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.17

Np Likeness Score: -0.56

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