N-(2-(1H-Pyrazol-4-yl)ethyl)-5-((3S,4R)-3-((benzo[d][1,3]dioxol-5-yloxy)methyl)piperidin-4-yl)-2-fluorobenzamide

ID: ALA4081802

Chembl Id: CHEMBL4081802

PubChem CID: 135184906

Max Phase: Preclinical

Molecular Formula: C25H27FN4O4

Molecular Weight: 466.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCc1cn[nH]c1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F

Standard InChI:  InChI=1S/C25H27FN4O4/c26-22-3-1-17(9-21(22)25(31)28-8-5-16-11-29-30-12-16)20-6-7-27-13-18(20)14-32-19-2-4-23-24(10-19)34-15-33-23/h1-4,9-12,18,20,27H,5-8,13-15H2,(H,28,31)(H,29,30)/t18-,20-/m0/s1

Standard InChI Key:  XLDRYKLVYHCCSJ-ICSRJNTNSA-N

Alternative Forms

1. Parent:

   

   ALA4081802

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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: 466.51

Molecular Weight (Monoisotopic): 466.2016

AlogP: 3.02

#Rotatable Bonds: 8

Polar Surface Area: 97.50

Molecular Species: BASE

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.23

CX Basic pKa: 9.76

CX LogP: 2.54

CX LogD: 0.23

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.47

Np Likeness Score: -0.85

References

1. Waldschmidt HV, Homan KT, Cato MC, Cruz-Rodríguez O, Cannavo A, Wilson MW, Song J, Cheung JY, Koch WJ, Tesmer JJ, Larsen SD..  (2017)  Structure-Based Design of Highly Selective and Potent G Protein-Coupled Receptor Kinase 2 Inhibitors Based on Paroxetine.,  60  (7): [PMID:28323425] [10.1021/acs.jmedchem.7b00112]

Source

Source(1):

• Scientific Literature