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

ID: ALA5283669

Chembl Id: CHEMBL5283669

Max Phase: Preclinical

Molecular Formula: C37H31NO5

Molecular Weight: 569.66

Names and Identifiers

Canonical SMILES:  COc1ccc(C(=O)/C=C/c2ccc(C(=O)N3C/C(=C\c4ccccc4)C(=O)/C(=C/c4ccccc4)C3)cc2)cc1OC

Standard InChI:  InChI=1S/C37H31NO5/c1-42-34-20-18-30(23-35(34)43-2)33(39)19-15-26-13-16-29(17-14-26)37(41)38-24-31(21-27-9-5-3-6-10-27)36(40)32(25-38)22-28-11-7-4-8-12-28/h3-23H,24-25H2,1-2H3/b19-15+,31-21+,32-22+

Standard InChI Key:  FJDGWTMWEDCBBS-YWCOTZMCSA-N

Alternative Forms

1. Parent:

   

   ALA5283669

   ---

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: 569.66

Molecular Weight (Monoisotopic): 569.2202

AlogP: 6.79

#Rotatable Bonds: 8

Polar Surface Area: 72.91

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.96

CX LogD: 6.96

Aromatic Rings: 4

Heavy Atoms: 43

QED Weighted: 0.17

Np Likeness Score: -0.29

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