N-[4-(3-oxo-3-phenyl-1-propen-1-yl)phenyl]-2,2-diphenylacetamide

ID: ALA2447936

Chembl Id: CHEMBL2447936

PubChem CID: 5718955

Max Phase: Preclinical

Molecular Formula: C29H23NO2

Molecular Weight: 417.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(NC(=O)C(c2ccccc2)c2ccccc2)cc1)c1ccccc1

Standard InChI:  InChI=1S/C29H23NO2/c31-27(23-10-4-1-5-11-23)21-18-22-16-19-26(20-17-22)30-29(32)28(24-12-6-2-7-13-24)25-14-8-3-9-15-25/h1-21,28H,(H,30,32)/b21-18+

Standard InChI Key:  QFLBUJXYLQQSGF-DYTRJAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2447936

   N-{4-[(1E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl}-2,2-diphenylacetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 417.51

Molecular Weight (Monoisotopic): 417.1729

AlogP: 6.35

#Rotatable Bonds: 7

Polar Surface Area: 46.17

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.64

CX Basic pKa:

CX LogP: 6.64

CX LogD: 6.64

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: -0.56

References

1. Unpublished dataset, 

Source

Source(1):

• Gene Expression Atlas Compounds