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

ID: ALA4552038

Chembl Id: CHEMBL4552038

PubChem CID: 155555505

Max Phase: Preclinical

Molecular Formula: C20H23NO

Molecular Weight: 293.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2ccc(CCC(=O)N3CCCC3)cc2)cc1

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

Standard InChI Key:  RKTMACOPJNRIEJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4552038

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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: -0.79

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