5-(2-(4-(4-ethylpiperazin-1-yl)piperidin-1-yl)-2-oxoethoxy)-2,3-dihydro-1H-inden-1-one

ID: ALA4287340

Chembl Id: CHEMBL4287340

PubChem CID: 145991370

Max Phase: Preclinical

Molecular Formula: C22H31N3O3

Molecular Weight: 385.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(C2CCN(C(=O)COc3ccc4c(c3)CCC4=O)CC2)CC1

Standard InChI:  InChI=1S/C22H31N3O3/c1-2-23-11-13-24(14-12-23)18-7-9-25(10-8-18)22(27)16-28-19-4-5-20-17(15-19)3-6-21(20)26/h4-5,15,18H,2-3,6-14,16H2,1H3

Standard InChI Key:  ABWKLFAGXDXGFC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4287340

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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: 385.51

Molecular Weight (Monoisotopic): 385.2365

AlogP: 1.82

#Rotatable Bonds: 5

Polar Surface Area: 53.09

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.36

CX LogP: 1.03

CX LogD: 0.02

Aromatic Rings: 1

Heavy Atoms: 28

QED Weighted: 0.77

Np Likeness Score: -1.04

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