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

ID: ALA4284619

Chembl Id: CHEMBL4284619

PubChem CID: 137349228

Max Phase: Preclinical

Molecular Formula: C26H35N3O3

Molecular Weight: 437.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN1CCN(C2CCN(C(=O)COc3ccc(-c4ccc(OC)cc4)cc3)CC2)CC1

Standard InChI:  InChI=1S/C26H35N3O3/c1-3-27-16-18-28(19-17-27)23-12-14-29(15-13-23)26(30)20-32-25-10-6-22(7-11-25)21-4-8-24(31-2)9-5-21/h4-11,23H,3,12-20H2,1-2H3

Standard InChI Key:  HQHBRBVCWLKIRI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4284619

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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: 437.58

Molecular Weight (Monoisotopic): 437.2678

AlogP: 3.37

#Rotatable Bonds: 7

Polar Surface Area: 45.25

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: 2.65

CX LogD: 1.65

Aromatic Rings: 2

Heavy Atoms: 32

QED Weighted: 0.66

Np Likeness Score: -1.16

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