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

ID: ALA5268993

Chembl Id: CHEMBL5268993

Max Phase: Preclinical

Molecular Formula: C37H31NO3

Molecular Weight: 537.66

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)/C=C/c2ccc(C(=O)N3C/C(=C\c4ccccc4)C(=O)/C(=C/c4ccccc4)C3)cc2)cc1C

Standard InChI:  InChI=1S/C37H31NO3/c1-26-13-17-32(21-27(26)2)35(39)20-16-28-14-18-31(19-15-28)37(41)38-24-33(22-29-9-5-3-6-10-29)36(40)34(25-38)23-30-11-7-4-8-12-30/h3-23H,24-25H2,1-2H3/b20-16+,33-22+,34-23+

Standard InChI Key:  BEHSSTPSRGZDDZ-OGTGZXTISA-N

Alternative Forms

1. Parent:

   

   ALA5268993

   ---

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: 537.66

Molecular Weight (Monoisotopic): 537.2304

AlogP: 7.39

#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: 8.31

CX LogD: 8.31

Aromatic Rings: 4

Heavy Atoms: 41

QED Weighted: 0.19

Np Likeness Score: -0.48

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