(3-Chloro-4-fluorophenyl)(4-fluoro-4-(((2-((5-methylpyridin-2-yl)oxy)ethyl)amino)methyl)piperidin-1-yl)methanone

ID: ALA4748858

Chembl Id: CHEMBL4748858

PubChem CID: 132256799

Max Phase: Preclinical

Molecular Formula: C21H24ClF2N3O2

Molecular Weight: 423.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1ccc(OCCNCC2(F)CCN(C(=O)c3ccc(F)c(Cl)c3)CC2)nc1

Standard InChI:  InChI=1S/C21H24ClF2N3O2/c1-15-2-5-19(26-13-15)29-11-8-25-14-21(24)6-9-27(10-7-21)20(28)16-3-4-18(23)17(22)12-16/h2-5,12-13,25H,6-11,14H2,1H3

Standard InChI Key:  LMUCVWASWOAHCM-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4748858

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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: 423.89

Molecular Weight (Monoisotopic): 423.1525

AlogP: 3.80

#Rotatable Bonds: 7

Polar Surface Area: 54.46

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.08

CX LogP: 3.32

CX LogD: 2.56

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.69

Np Likeness Score: -1.81

References

1. Sniecikowska J,Gluch-Lutwin M,Bucki A,Więckowska A,Siwek A,Jastrzebska-Wiesek M,Partyka A,Wilczyńska D,Pytka K,Pociecha K,Cios A,Wyska E,Wesołowska A,Pawłowski M,Varney MA,Newman-Tancredi A,Kolaczkowski M.  (2019)  Novel Aryloxyethyl Derivatives of 1-(1-Benzoylpiperidin-4-yl)methanamine as the Extracellular Regulated Kinases 1/2 (ERK1/2) Phosphorylation-Preferring Serotonin 5-HT Receptor-Biased Agonists with Robust Antidepressant-like Activity.,  62  (5.0): [PMID:30721053] [10.1021/acs.jmedchem.9b00062]

Source

Source(1):

• Scientific Literature