3-(4-(3-methylphenyl)phenyl)-1-(pyrrolidin-1-yl)propan-1-one

ID: ALA4474708

Chembl Id: CHEMBL4474708

PubChem CID: 155537196

Max Phase: Preclinical

Molecular Formula: C20H23NO

Molecular Weight: 293.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cccc(-c2ccc(CCC(=O)N3CCCC3)cc2)c1

Standard InChI:  InChI=1S/C20H23NO/c1-16-5-4-6-19(15-16)18-10-7-17(8-11-18)9-12-20(22)21-13-2-3-14-21/h4-8,10-11,15H,2-3,9,12-14H2,1H3

Standard InChI Key:  SANLTRHLVOSVAX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4474708

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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: 293.41

Molecular Weight (Monoisotopic): 293.1780

AlogP: 4.22

#Rotatable Bonds: 4

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: 4.26

CX LogD: 4.26

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -1.01

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