8-methanesulfonyl-1,4,8-triazaspiro[4.5]decan-2-one

ID: ALA5273959

Max Phase: Preclinical

Molecular Formula: C8H15N3O3S

Molecular Weight: 233.29

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)N1CCC2(CC1)NCC(=O)N2

Standard InChI:  InChI=1S/C8H15N3O3S/c1-15(13,14)11-4-2-8(3-5-11)9-6-7(12)10-8/h9H,2-6H2,1H3,(H,10,12)

Standard InChI Key:  DCIXOMUQOQJEHM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -0.3640    0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503    0.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647    0.5293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -0.2955    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3503   -0.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -0.7079    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932   -0.2955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0782    0.1170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    0.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3660    1.4221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5424    1.3298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4932    0.4746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3666   -1.4221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3621   -1.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  3  2  1  0
  4  3  1  0
  5  4  1  0
  1  6  1  0
  6  5  1  0
  4  7  1  0
  7  8  1  0
  1  9  1  0
  9 10  1  0
 10 11  1  0
 12 11  1  0
  1 12  1  0
 10 13  2  0
  7 14  2  0
  7 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5273959

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 233.29

Molecular Weight (Monoisotopic): 233.0834

AlogP: -1.54

#Rotatable Bonds: 1

Polar Surface Area: 78.51

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.89

CX Basic pKa: 5.99

CX LogP: -1.80

CX LogD: -1.82

Aromatic Rings: ┄

Heavy Atoms: 15

QED Weighted: 0.58

Np Likeness Score: -0.75

References

1. Bhuiyan AI, Choi AH, Ghoshal S, Adiele UA, Dana D, Choi JY, Fath KR, Talele TT, Pathak SK..  (2023)  Identification of a novel spirocyclic Nek2 inhibitor using high throughput virtual screening.,  88  [PMID:37094724] [10.1016/j.bmcl.2023.129288]

Source

Source(1):

• Scientific Literature