N-(3-Ethylphenyl)-2-(4-(pyridin-2-yl)piperidin-1-yl)acetamide

ID: ALA4437912

Chembl Id: CHEMBL4437912

PubChem CID: 155513053

Max Phase: Preclinical

Molecular Formula: C20H25N3O

Molecular Weight: 323.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCc1cccc(NC(=O)CN2CCC(c3ccccn3)CC2)c1

Standard InChI:  InChI=1S/C20H25N3O/c1-2-16-6-5-7-18(14-16)22-20(24)15-23-12-9-17(10-13-23)19-8-3-4-11-21-19/h3-8,11,14,17H,2,9-10,12-13,15H2,1H3,(H,22,24)

Standard InChI Key:  OKFIQGYGZIGIDI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4437912

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 323.44

Molecular Weight (Monoisotopic): 323.1998

AlogP: 3.46

#Rotatable Bonds: 5

Polar Surface Area: 45.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.50

CX Basic pKa: 7.22

CX LogP: 3.24

CX LogD: 3.03

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.92

Np Likeness Score: -1.96

References

1. Keck TM, Free RB, Day MM, Brown SL, Maddaluna MS, Fountain G, Cooper C, Fallon B, Holmes M, Stang CT, Burkhardt R, Bonifazi A, Ellenberger MP, Newman AH, Sibley DR, Wu C, Boateng CA..  (2019)  Dopamine D4 Receptor-Selective Compounds Reveal Structure-Activity Relationships that Engender Agonist Efficacy.,  62  (7): [PMID:30883109] [10.1021/acs.jmedchem.9b00231]

Source

Source(1):

• Scientific Literature