2-(4-Biphenylyloxy)-N-[3-(1-piperidinyl)propyl]-acetamide

ID: ALA4277357

Chembl Id: CHEMBL4277357

PubChem CID: 9405885

Max Phase: Preclinical

Molecular Formula: C22H28N2O2

Molecular Weight: 352.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(-c2ccccc2)cc1)NCCCN1CCCCC1

Standard InChI:  InChI=1S/C22H28N2O2/c25-22(23-14-7-17-24-15-5-2-6-16-24)18-26-21-12-10-20(11-13-21)19-8-3-1-4-9-19/h1,3-4,8-13H,2,5-7,14-18H2,(H,23,25)

Standard InChI Key:  IYYRFRHVGUOBGU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4277357

   2-(4-phenylphenoxy)-N-(3-piperidin-1-ylpropyl)acetamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 352.48

Molecular Weight (Monoisotopic): 352.2151

AlogP: 3.72

#Rotatable Bonds: 8

Polar Surface Area: 41.57

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.21

CX LogP: 3.29

CX LogD: 1.48

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.74

Np Likeness Score: -1.32

References

1. Knutsson S, Engdahl C, Kumari R, Forsgren N, Lindgren C, Kindahl T, Kitur S, Wachira L, Kamau L, Ekström F, Linusson A..  (2018)  Noncovalent Inhibitors of Mosquito Acetylcholinesterase 1 with Resistance-Breaking Potency.,  61  (23): [PMID:30339371] [10.1021/acs.jmedchem.8b01060]

Source

Source(1):

• Scientific Literature