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

ID: ALA4070290

Chembl Id: CHEMBL4070290

PubChem CID: 126456405

Max Phase: Preclinical

Molecular Formula: C26H29FN4O4

Molecular Weight: 480.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(Cc1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F)NCCc1cn[nH]c1

Standard InChI:  InChI=1S/C26H29FN4O4/c27-23-3-1-18(9-19(23)10-26(32)29-8-5-17-12-30-31-13-17)22-6-7-28-14-20(22)15-33-21-2-4-24-25(11-21)35-16-34-24/h1-4,9,11-13,20,22,28H,5-8,10,14-16H2,(H,29,32)(H,30,31)/t20-,22-/m0/s1

Standard InChI Key:  UWGQNVKEQMCXMS-UNMCSNQZSA-N

Alternative Forms

1. Parent:

   

   ALA4070290

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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: 480.54

Molecular Weight (Monoisotopic): 480.2173

AlogP: 2.95

#Rotatable Bonds: 9

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: ┄

CX Basic pKa: 9.77

CX LogP: 2.52

CX LogD: 0.20

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.44

Np Likeness Score: -0.79

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