1-Phenyl-8-tosyl-1,3,8-triazaspiro[4.5]decan-4-one

ID: ALA4163159

Chembl Id: CHEMBL4163159

Cas Number: 1023267-06-2

PubChem CID: 3871232

Max Phase: Preclinical

Molecular Formula: C20H23N3O3S

Molecular Weight: 385.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)N2CCC3(CC2)C(=O)NCN3c2ccccc2)cc1

Standard InChI:  InChI=1S/C20H23N3O3S/c1-16-7-9-18(10-8-16)27(25,26)22-13-11-20(12-14-22)19(24)21-15-23(20)17-5-3-2-4-6-17/h2-10H,11-15H2,1H3,(H,21,24)

Standard InChI Key:  GVWOWIJVRLIGMG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4163159

   8-(4-Methylphenyl)sulfonyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

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: 385.49

Molecular Weight (Monoisotopic): 385.1460

AlogP: 2.11

#Rotatable Bonds: 3

Polar Surface Area: 69.72

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.23

CX Basic pKa: ┄

CX LogP: 2.52

CX LogD: 2.52

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.88

Np Likeness Score: -1.11

References

1. Morciano G, Preti D, Pedriali G, Aquila G, Missiroli S, Fantinati A, Caroccia N, Pacifico S, Bonora M, Talarico A, Morganti C, Rizzo P, Ferrari R, Wieckowski MR, Campo G, Giorgi C, Trapella C, Pinton P..  (2018)  Discovery of Novel 1,3,8-Triazaspiro[4.5]decane Derivatives That Target the c Subunit of F1/FO-Adenosine Triphosphate (ATP) Synthase for the Treatment of Reperfusion Damage in Myocardial Infarction.,  61  (16): [PMID:30060655] [10.1021/acs.jmedchem.8b00278]

Source

Source(1):

• Scientific Literature