7-(2-chlorophenyl)-1-(pyrrolidin-1-yl)heptan-1-one

ID: ALA4435745

Chembl Id: CHEMBL4435745

PubChem CID: 155511120

Max Phase: Preclinical

Molecular Formula: C17H24ClNO

Molecular Weight: 293.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCCCCCc1ccccc1Cl)N1CCCC1

Standard InChI:  InChI=1S/C17H24ClNO/c18-16-11-6-5-10-15(16)9-3-1-2-4-12-17(20)19-13-7-8-14-19/h5-6,10-11H,1-4,7-9,12-14H2

Standard InChI Key:  GRVRCVHXSJWDKP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4435745

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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: 293.84

Molecular Weight (Monoisotopic): 293.1546

AlogP: 4.46

#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: 4.48

CX LogD: 4.48

Aromatic Rings: 1

Heavy Atoms: 20

QED Weighted: 0.68

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