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

ID: ALA4290992

Chembl Id: CHEMBL4290992

PubChem CID: 145986433

Max Phase: Preclinical

Molecular Formula: C23H30N2O3

Molecular Weight: 382.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2ccc(OCC(=O)NCCCN3CCCCC3)cc2)cc1

Standard InChI:  InChI=1S/C23H30N2O3/c1-27-21-10-6-19(7-11-21)20-8-12-22(13-9-20)28-18-23(26)24-14-5-17-25-15-3-2-4-16-25/h6-13H,2-5,14-18H2,1H3,(H,24,26)

Standard InChI Key:  ZRDFCDGVKGMYOD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4290992

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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: 382.50

Molecular Weight (Monoisotopic): 382.2256

AlogP: 3.73

#Rotatable Bonds: 9

Polar Surface Area: 50.80

Molecular Species: BASE

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.21

CX LogP: 3.13

CX LogD: 1.32

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.67

Np Likeness Score: -1.17

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