1-(4-(4-Ethylpiperazin-1-yl)piperidin-1-yl)-2-((2'-fluoro-[1,1'-biphenyl]-4-yl)oxy)ethanone

ID: ALA4276694

Chembl Id: CHEMBL4276694

PubChem CID: 145984154

Max Phase: Preclinical

Molecular Formula: C25H32FN3O2

Molecular Weight: 425.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(C2CCN(C(=O)COc3ccc(-c4ccccc4F)cc3)CC2)CC1

Standard InChI:  InChI=1S/C25H32FN3O2/c1-2-27-15-17-28(18-16-27)21-11-13-29(14-12-21)25(30)19-31-22-9-7-20(8-10-22)23-5-3-4-6-24(23)26/h3-10,21H,2,11-19H2,1H3

Standard InChI Key:  SGLADPJLVFJEPA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4276694

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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: 425.55

Molecular Weight (Monoisotopic): 425.2479

AlogP: 3.50

#Rotatable Bonds: 6

Polar Surface Area: 36.02

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.36

CX LogP: 2.95

CX LogD: 1.95

Aromatic Rings: 2

Heavy Atoms: 31

QED Weighted: 0.71

Np Likeness Score: -1.49

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