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

ID: ALA5273685

Max Phase: Preclinical

Molecular Formula: C8H15N3O

Molecular Weight: 169.23

Names and Identifiers

Canonical SMILES:  CN1CCC2(CC1)NCC(=O)N2

Standard InChI:  InChI=1S/C8H15N3O/c1-11-4-2-8(3-5-11)9-6-7(12)10-8/h9H,2-6H2,1H3,(H,10,12)

Standard InChI Key:  ZMKQRLVKHKHVOL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -0.0069    0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219   -0.6526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0069   -0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7211   -0.2399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3394    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0089    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1853    0.9728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1360    0.1175    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1360   -1.0649    0.0000 C   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
  1  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
  1 10  1  0
  8 11  2  0
  4 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5273685

   ---

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: 169.23

Molecular Weight (Monoisotopic): 169.1215

AlogP: -0.87

#Rotatable Bonds: ┄

Polar Surface Area: 44.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.71

CX Basic pKa: 8.35

CX LogP: -0.52

CX LogD: -1.52

Aromatic Rings: ┄

Heavy Atoms: 12

QED Weighted: 0.50

Np Likeness Score: 0.18

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