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

ID: ALA4087244

Chembl Id: CHEMBL4087244

PubChem CID: 137643393

Max Phase: Preclinical

Molecular Formula: C24H25FN4O4

Molecular Weight: 452.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCc1cn[nH]c1)c1cc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)ccc1F

Standard InChI:  InChI=1S/C24H25FN4O4/c25-21-3-1-16(7-20(21)24(30)27-9-15-10-28-29-11-15)19-5-6-26-12-17(19)13-31-18-2-4-22-23(8-18)33-14-32-22/h1-4,7-8,10-11,17,19,26H,5-6,9,12-14H2,(H,27,30)(H,28,29)/t17-,19-/m0/s1

Standard InChI Key:  SVTCQZQJVRGTTA-HKUYNNGSSA-N

Alternative Forms

1. Parent:

   

   ALA4087244

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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: 452.49

Molecular Weight (Monoisotopic): 452.1860

AlogP: 2.98

#Rotatable Bonds: 7

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: 13.09

CX Basic pKa: 9.76

CX LogP: 2.25

CX LogD: -0.05

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.51

Np Likeness Score: -0.91

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