3-cyclopentyl-1-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)propan-1-one

ID: ALA3588910

PubChem CID: 4306793

Max Phase: Preclinical

Molecular Formula: C15H26N2OS

Molecular Weight: 282.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(CCC1CCCC1)N1CCSC12CCNCC2

Standard InChI:  InChI=1S/C15H26N2OS/c18-14(6-5-13-3-1-2-4-13)17-11-12-19-15(17)7-9-16-10-8-15/h13,16H,1-12H2

Standard InChI Key:  AVEVOUGZRSAUPZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    0.0186    0.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574   -0.4287    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0186   -1.6401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351   -1.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4351    0.3168    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5656    2.8889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    1.3979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1742    1.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0251    3.1871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3168    3.8022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6532    1.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    0.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    2.3839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2405    1.4453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    0.8267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8931    1.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9997    0.5627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3787   -0.8027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8882   -0.6339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  6  7  1  0
  6 10  1  0
  7  1  1  0
  1  8  1  0
  8  9  1  0
  9 10  1  0
  5 11  1  0
 11 12  1  0
 11 13  2  0
 12 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3588910

   3-Cyclopentyl-1-(1-thia-4,8-diazaspiro[4.5]decan-4-yl)propan-1-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: 282.45

Molecular Weight (Monoisotopic): 282.1766

AlogP: 2.61

#Rotatable Bonds: 3

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.70

CX LogP: 2.59

CX LogD: 0.34

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.86

Np Likeness Score: -0.23

References

1. Szőllősi E, Bobok A, Kiss L, Vass M, Kurkó D, Kolok S, Visegrády A, Keserű GM..  (2015)  Cell-based and virtual fragment screening for adrenergic α2C receptor agonists.,  23  (14): [PMID:25648685] [10.1016/j.bmc.2015.01.013]

Source

Source(1):

• Scientific Literature