1-(pyrrolidin-1-yl)-7-p-tolylheptan-1-one

ID: ALA4456272

Chembl Id: CHEMBL4456272

PubChem CID: 155524815

Max Phase: Preclinical

Molecular Formula: C18H27NO

Molecular Weight: 273.42

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(CCCCCCC(=O)N2CCCC2)cc1

Standard InChI:  InChI=1S/C18H27NO/c1-16-10-12-17(13-11-16)8-4-2-3-5-9-18(20)19-14-6-7-15-19/h10-13H,2-9,14-15H2,1H3

Standard InChI Key:  ZZNHIEZGGNOKNS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4456272

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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: 273.42

Molecular Weight (Monoisotopic): 273.2093

AlogP: 4.11

#Rotatable Bonds: 7

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: 4.39

CX LogD: 4.39

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.68

Np Likeness Score: -0.65

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