N-(3-(4-chlorophenyl)isoxazol-5-yl)-3-oxo-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-carboxamide

ID: ALA524085

Chembl Id: CHEMBL524085

PubChem CID: 44583541

Max Phase: Preclinical

Molecular Formula: C22H18ClN3O4

Molecular Weight: 423.86

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1OC2(CCN(C(=O)Nc3cc(-c4ccc(Cl)cc4)no3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C22H18ClN3O4/c23-15-7-5-14(6-8-15)18-13-19(30-25-18)24-21(28)26-11-9-22(10-12-26)17-4-2-1-3-16(17)20(27)29-22/h1-8,13H,9-12H2,(H,24,28)

Standard InChI Key:  SMBZAHVWKGZUJJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA524085

   N-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-carboxamide

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: 423.86

Molecular Weight (Monoisotopic): 423.0986

AlogP: 4.69

#Rotatable Bonds: 2

Polar Surface Area: 84.67

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.52

CX Basic pKa: ┄

CX LogP: 3.70

CX LogD: 3.48

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.60

Np Likeness Score: -1.20

References

1. Takahashi T, Haga Y, Sakamoto T, Moriya M, Okamoto O, Nonoshita K, Shibata T, Suga T, Takahashi H, Hirohashi T, Sakuraba A, Gomori A, Iwaasa H, Ohe T, Ishihara A, Ishii Y, Kanatani A, Fukami T..  (2009)  Aryl urea derivatives of spiropiperidines as NPY Y5 receptor antagonists.,  19  (13): [PMID:19464889] [10.1016/j.bmcl.2009.05.013]

Source

Source(1):

• Scientific Literature