(E)-3-(4-phenylphenyl)-1-(pyrrolidin-1-yl)prop-2-en-1-one

ID: ALA4456538

Chembl Id: CHEMBL4456538

PubChem CID: 155525148

Max Phase: Preclinical

Molecular Formula: C19H19NO

Molecular Weight: 277.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(/C=C/c1ccc(-c2ccccc2)cc1)N1CCCC1

Standard InChI:  InChI=1S/C19H19NO/c21-19(20-14-4-5-15-20)13-10-16-8-11-18(12-9-16)17-6-2-1-3-7-17/h1-3,6-13H,4-5,14-15H2/b13-10+

Standard InChI Key:  ZNVYDETYFHSFMR-JLHYYAGUSA-N

Alternative Forms

1. Parent:

   

   ALA4456538

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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: 277.37

Molecular Weight (Monoisotopic): 277.1467

AlogP: 3.99

#Rotatable Bonds: 3

Polar Surface Area: 20.31

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 2

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.83

CX LogD: 3.83

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -0.42

References

1. Zhou P, Xiang L, Zhao D, Ren J, Qiu Y, Li Y..  (2019)  Synthesis, biological evaluation, and structure activity relationship (SAR) study of pyrrolidine amide derivatives as N-acylethanolamine acid amidase (NAAA) inhibitors.,  10  (2): [PMID:30931090] [10.1039/C8MD00432C]

Source

Source(1):

• Scientific Literature