N-(1-acetyl-6-methyl-4-thia-1,2-diazaspiro[4.5]dec-2-en-3-yl)acetamide

ID: ALA4292187

PubChem CID: 145986702

Max Phase: Preclinical

Molecular Formula: C12H19N3O2S

Molecular Weight: 269.37

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)NC1=NN(C(C)=O)C2(CCCCC2C)S1

Standard InChI:  InChI=1S/C12H19N3O2S/c1-8-6-4-5-7-12(8)15(10(3)17)14-11(18-12)13-9(2)16/h8H,4-7H2,1-3H3,(H,13,14,16)

Standard InChI Key:  AKBMCVVTLGXZSU-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    4.5111  -17.4788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8012  -17.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0963  -17.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0951  -18.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8050  -18.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161  -18.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1737  -17.9656    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8385  -17.4903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5897  -16.7092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733  -16.7078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6140  -17.7480    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249  -17.2052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0004  -17.4629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0604  -16.4048    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2962  -16.0443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6322  -15.2994    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4831  -16.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2249  -18.7023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10  1  1  0
  8 11  1  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 10 15  1  0
 15 16  2  0
 15 17  1  0
  6 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4292187

   ---

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: 269.37

Molecular Weight (Monoisotopic): 269.1198

AlogP: 1.90

#Rotatable Bonds: ┄

Polar Surface Area: 61.77

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.69

CX Basic pKa: ┄

CX LogP: 1.82

CX LogD: 1.82

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -0.57

References

1. Talapatra SK, Tham CL, Guglielmi P, Cirilli R, Chandrasekaran B, Karpoormath R, Carradori S, Kozielski F..  (2018)  Crystal structure of the Eg5 - K858 complex and implications for structure-based design of thiadiazole-containing inhibitors.,  156  [PMID:30031975] [10.1016/j.ejmech.2018.07.006]

Source

Source(1):

• Scientific Literature