2-((4'-Methoxy-[1,1'-biphenyl]-4-yl)oxy)-N-(3-(4-methylpiperazin-1-yl)propyl)acetamide

ID: ALA4283139

Chembl Id: CHEMBL4283139

PubChem CID: 145980687

Max Phase: Preclinical

Molecular Formula: C23H31N3O3

Molecular Weight: 397.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc(OCC(=O)NCCCN3CCN(C)CC3)cc2)cc1

Standard InChI:  InChI=1S/C23H31N3O3/c1-25-14-16-26(17-15-25)13-3-12-24-23(27)18-29-22-10-6-20(7-11-22)19-4-8-21(28-2)9-5-19/h4-11H,3,12-18H2,1-2H3,(H,24,27)

Standard InChI Key:  VUUAQQRMLQXWNQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4283139

   ---

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: 397.52

Molecular Weight (Monoisotopic): 397.2365

AlogP: 2.49

#Rotatable Bonds: 9

Polar Surface Area: 54.04

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.10

CX LogP: 2.13

CX LogD: 1.35

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -1.22

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