3-((1-Benzyl-2,5-dioxopyrrolidin-3-ylidene)methyl)-N-(4-ethoxyphenyl)benzamide

ID: ALA4513858

PubChem CID: 155539031

Max Phase: Preclinical

Molecular Formula: C27H24N2O4

Molecular Weight: 440.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(NC(=O)c2cccc(/C=C3\CC(=O)N(Cc4ccccc4)C3=O)c2)cc1

Standard InChI:  InChI=1S/C27H24N2O4/c1-2-33-24-13-11-23(12-14-24)28-26(31)21-10-6-9-20(15-21)16-22-17-25(30)29(27(22)32)18-19-7-4-3-5-8-19/h3-16H,2,17-18H2,1H3,(H,28,31)/b22-16+

Standard InChI Key:  KKLRJARAHJBPDE-CJLVFECKSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4513858

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 440.50

Molecular Weight (Monoisotopic): 440.1736

AlogP: 4.68

#Rotatable Bonds: 7

Polar Surface Area: 75.71

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.30

CX LogD: 4.30

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.43

Np Likeness Score: -1.10

References

1. Luo K, Bao Y, Liu F, Xiao C, Li K, Zhang C, Huang R, Lin J, Zhang J, Jin Y..  (2019)  Synthesis and biological evaluation of novel benzylidene-succinimide derivatives as noncytotoxic antiangiogenic inhibitors with anticolorectal cancer activity in vivo.,  179  [PMID:31295714] [10.1016/j.ejmech.2019.06.094]

Source

Source(1):

• Scientific Literature