N-(3-(4-Ethylpiperazin-1-yl)propyl)-2-((4'-methoxy-[1,1'-biphenyl]-4-yl)oxy)acetamide

ID: ALA4292499

Chembl Id: CHEMBL4292499

PubChem CID: 145988321

Max Phase: Preclinical

Molecular Formula: C24H33N3O3

Molecular Weight: 411.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(CCCNC(=O)COc2ccc(-c3ccc(OC)cc3)cc2)CC1

Standard InChI:  InChI=1S/C24H33N3O3/c1-3-26-15-17-27(18-16-26)14-4-13-25-24(28)19-30-23-11-7-21(8-12-23)20-5-9-22(29-2)10-6-20/h5-12H,3-4,13-19H2,1-2H3,(H,25,28)

Standard InChI Key:  KYXGSMDRHQWMAB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4292499

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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: 411.55

Molecular Weight (Monoisotopic): 411.2522

AlogP: 2.88

#Rotatable Bonds: 10

Polar Surface Area: 54.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.26

CX LogP: 2.48

CX LogD: 1.56

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -1.23

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