3-oxo-N-(5-phenylpyrimidin-2-yl)-3H-spiro[isobenzofuran-1,4'-piperidine]-1'-carboxamide

ID: ALA522388

Chembl Id: CHEMBL522388

PubChem CID: 9908945

Max Phase: Preclinical

Molecular Formula: C23H20N4O3

Molecular Weight: 400.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C1OC2(CCN(C(=O)Nc3ncc(-c4ccccc4)cn3)CC2)c2ccccc21

Standard InChI:  InChI=1S/C23H20N4O3/c28-20-18-8-4-5-9-19(18)23(30-20)10-12-27(13-11-23)22(29)26-21-24-14-17(15-25-21)16-6-2-1-3-7-16/h1-9,14-15H,10-13H2,(H,24,25,26,29)

Standard InChI Key:  UQZIBYPLWBTFTR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA522388

   3-oxo-N-(5-phenylpyrimidin-2-yl)-3H-spiro[isobenzofuran-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: 400.44

Molecular Weight (Monoisotopic): 400.1535

AlogP: 3.84

#Rotatable Bonds: 2

Polar Surface Area: 84.42

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.89

CX Basic pKa: 1.25

CX LogP: 3.02

CX LogD: 3.02

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.66

Np Likeness Score: -0.71

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