2-([1,1'Biphenyl]-4-yloxy)-N-(3-(4-methylpiperazin-1-yl)propyl)acetamide

ID: ALA4288000

Chembl Id: CHEMBL4288000

PubChem CID: 9406020

Max Phase: Preclinical

Molecular Formula: C22H29N3O2

Molecular Weight: 367.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(CCCNC(=O)COc2ccc(-c3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C22H29N3O2/c1-24-14-16-25(17-15-24)13-5-12-23-22(26)18-27-21-10-8-20(9-11-21)19-6-3-2-4-7-19/h2-4,6-11H,5,12-18H2,1H3,(H,23,26)

Standard InChI Key:  YJAARTMYXMWRRB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4288000

   N-[3-(4-methylpiperazin-1-yl)propyl]-2-(4-phenylphenoxy)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: 367.49

Molecular Weight (Monoisotopic): 367.2260

AlogP: 2.49

#Rotatable Bonds: 8

Polar Surface Area: 44.81

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.10

CX LogP: 2.28

CX LogD: 1.51

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.73

Np Likeness Score: -1.36

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