1-(4-(4-ethylpiperazin-1-yl)piperidin-1-yl)-2-(4'-nitrobiphenyl-4-yloxy)ethanone

ID: ALA4291845

Chembl Id: CHEMBL4291845

PubChem CID: 145986459

Max Phase: Preclinical

Molecular Formula: C25H32N4O4

Molecular Weight: 452.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(C2CCN(C(=O)COc3ccc(-c4ccc([N+](=O)[O-])cc4)cc3)CC2)CC1

Standard InChI:  InChI=1S/C25H32N4O4/c1-2-26-15-17-27(18-16-26)22-11-13-28(14-12-22)25(30)19-33-24-9-5-21(6-10-24)20-3-7-23(8-4-20)29(31)32/h3-10,22H,2,11-19H2,1H3

Standard InChI Key:  PPANJQUMADIAMO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4291845

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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: 452.56

Molecular Weight (Monoisotopic): 452.2424

AlogP: 3.27

#Rotatable Bonds: 7

Polar Surface Area: 79.16

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.36

CX LogP: 2.75

CX LogD: 1.75

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.47

Np Likeness Score: -1.46

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