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

ID: ALA4285972

Chembl Id: CHEMBL4285972

PubChem CID: 145991091

Max Phase: Preclinical

Molecular Formula: C24H31N3O2

Molecular Weight: 393.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CN1CCN(C2CCN(C(=O)COc3ccc(-c4ccccc4)cc3)CC2)CC1

Standard InChI:  InChI=1S/C24H31N3O2/c1-25-15-17-26(18-16-25)22-11-13-27(14-12-22)24(28)19-29-23-9-7-21(8-10-23)20-5-3-2-4-6-20/h2-10,22H,11-19H2,1H3

Standard InChI Key:  MOQQZFPQHVEHKY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4285972

   ---

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: 393.53

Molecular Weight (Monoisotopic): 393.2416

AlogP: 2.97

#Rotatable Bonds: 5

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: 8.29

CX LogP: 2.46

CX LogD: 1.51

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.78

Np Likeness Score: -1.14

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