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

ID: ALA5279826

Max Phase: Preclinical

Molecular Formula: C7H13N3O

Molecular Weight: 155.20

Names and Identifiers

Canonical SMILES:  O=C1CNC2(CCNCC2)N1

Standard InChI:  InChI=1S/C7H13N3O/c11-6-5-9-7(10-6)1-3-8-4-2-7/h8-9H,1-5H2,(H,10,11)

Standard InChI Key:  HFPLVVCVTUVAPK-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 11 12  0  0  0  0  0  0  0  0999 V2000
    0.3501    0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646    0.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789    0.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7789   -0.6526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0646   -1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3501   -0.6526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3640   -0.2399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9823    0.3309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6518    1.0651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1717    0.9728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7789    0.1175    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
  1  7  1  0
  7  8  1  0
  8  9  1  0
 10  9  1  0
  1 10  1  0
  8 11  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA5279826

   ---

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: 155.20

Molecular Weight (Monoisotopic): 155.1059

AlogP: -1.21

#Rotatable Bonds: ┄

Polar Surface Area: 53.16

Molecular Species: BASE

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.66

CX Basic pKa: 9.56

CX LogP: -0.90

CX LogD: -3.05

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.41

Np Likeness Score: 0.69

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