3-(4-(2-chlorophenyl)phenyl)-1-(pyrrolidin-1-yl)propan-1-one

ID: ALA4465608

Chembl Id: CHEMBL4465608

PubChem CID: 155531104

Max Phase: Preclinical

Molecular Formula: C19H20ClNO

Molecular Weight: 313.83

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccc(-c2ccccc2Cl)cc1)N1CCCC1

Standard InChI:  InChI=1S/C19H20ClNO/c20-18-6-2-1-5-17(18)16-10-7-15(8-11-16)9-12-19(22)21-13-3-4-14-21/h1-2,5-8,10-11H,3-4,9,12-14H2

Standard InChI Key:  ZPBVDNRLTZFFAC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4465608

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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: 313.83

Molecular Weight (Monoisotopic): 313.1233

AlogP: 4.56

#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: 4.35

CX LogD: 4.35

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.81

Np Likeness Score: -0.95

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