2-(4-((3,4-difluorobenzyl)oxy)piperidin-1-yl)-N-(4-fluoro-3-methylphenyl)acetamide

ID: ALA5172055

Chembl Id: CHEMBL5172055

PubChem CID: 168270809

Max Phase: Preclinical

Molecular Formula: C21H23F3N2O2

Molecular Weight: 392.42

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)CN2CCC(OCc3ccc(F)c(F)c3)CC2)ccc1F

Standard InChI:  InChI=1S/C21H23F3N2O2/c1-14-10-16(3-5-18(14)22)25-21(27)12-26-8-6-17(7-9-26)28-13-15-2-4-19(23)20(24)11-15/h2-5,10-11,17H,6-9,12-13H2,1H3,(H,25,27)

Standard InChI Key:  ZMDOBTILJRLEOG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172055

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 392.42

Molecular Weight (Monoisotopic): 392.1712

AlogP: 4.03

#Rotatable Bonds: 6

Polar Surface Area: 41.57

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.74

CX Basic pKa: 6.97

CX LogP: 3.73

CX LogD: 3.59

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.81

Np Likeness Score: -2.02

References

1. Tolentino KT, Mashinson V, Vadukoot AK, Hopkins CR..  (2022)  Discovery and characterization of benzyloxy piperidine based dopamine 4 receptor antagonists.,  61  [PMID:35151866] [10.1016/j.bmcl.2022.128615]

2. Tolentino KT, Mashinson V, Sharma MK, Chhonker YS, Murry DJ, Hopkins CR..  (2022)  From dopamine 4 to sigma 1: Synthesis, SAR and biological characterization of a piperidine scaffold of σ1 modulators.,  244  [PMID:36283180] [10.1016/j.ejmech.2022.114840]

Source

Source(1):

• Scientific Literature