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

ID: ALA4460220

Chembl Id: CHEMBL4460220

PubChem CID: 155528007

Max Phase: Preclinical

Molecular Formula: C19H20FNO

Molecular Weight: 297.37

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccc(-c2ccc(F)cc2)cc1)N1CCCC1

Standard InChI:  InChI=1S/C19H20FNO/c20-18-10-8-17(9-11-18)16-6-3-15(4-7-16)5-12-19(22)21-13-1-2-14-21/h3-4,6-11H,1-2,5,12-14H2

Standard InChI Key:  KLOXWCVUWYBOQG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4460220

   ---

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: 297.37

Molecular Weight (Monoisotopic): 297.1529

AlogP: 4.05

#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: 3.89

CX LogD: 3.89

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -1.02

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