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

ID: ALA4777084

Chembl Id: CHEMBL4777084

PubChem CID: 132256739

Max Phase: Preclinical

Molecular Formula: C19H21ClF2N4O2

Molecular Weight: 410.85

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(F)c(Cl)c1)N1CCC(F)(CNCCOc2cncnc2)CC1

Standard InChI:  InChI=1S/C19H21ClF2N4O2/c20-16-9-14(1-2-17(16)21)18(27)26-6-3-19(22,4-7-26)12-23-5-8-28-15-10-24-13-25-11-15/h1-2,9-11,13,23H,3-8,12H2

Standard InChI Key:  DAUDGFGWHFCRND-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4777084

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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: 410.85

Molecular Weight (Monoisotopic): 410.1321

AlogP: 2.88

#Rotatable Bonds: 7

Polar Surface Area: 67.35

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.06

CX LogP: 1.51

CX LogD: 0.77

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.71

Np Likeness Score: -1.54

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