2-([1,1'-Biphenyl]-4-yloxy)-1-([1,4'-bipiperidin]-1'-yl)ethanone

ID: ALA4278046

Chembl Id: CHEMBL4278046

PubChem CID: 145981388

Max Phase: Preclinical

Molecular Formula: C24H30N2O2

Molecular Weight: 378.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(COc1ccc(-c2ccccc2)cc1)N1CCC(N2CCCCC2)CC1

Standard InChI:  InChI=1S/C24H30N2O2/c27-24(26-17-13-22(14-18-26)25-15-5-2-6-16-25)19-28-23-11-9-21(10-12-23)20-7-3-1-4-8-20/h1,3-4,7-12,22H,2,5-6,13-19H2

Standard InChI Key:  NNJPSKCGFBHMTD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4278046

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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: 378.52

Molecular Weight (Monoisotopic): 378.2307

AlogP: 4.21

#Rotatable Bonds: 5

Polar Surface Area: 32.78

Molecular Species: BASE

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.62

CX LogP: 3.46

CX LogD: 1.25

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.78

Np Likeness Score: -1.05

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