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

ID: ALA4295165

Chembl Id: CHEMBL4295165

PubChem CID: 145993796

Max Phase: Preclinical

Molecular Formula: C23H31N3O2

Molecular Weight: 381.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(CCCNC(=O)COc2ccc(-c3ccccc3)cc2)CC1

Standard InChI:  InChI=1S/C23H31N3O2/c1-2-25-15-17-26(18-16-25)14-6-13-24-23(27)19-28-22-11-9-21(10-12-22)20-7-4-3-5-8-20/h3-5,7-12H,2,6,13-19H2,1H3,(H,24,27)

Standard InChI Key:  ROYSJTCXIAEDDB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4295165

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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: 381.52

Molecular Weight (Monoisotopic): 381.2416

AlogP: 2.88

#Rotatable Bonds: 9

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: 8.26

CX LogP: 2.64

CX LogD: 1.72

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.68

Np Likeness Score: -1.37

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