N-(1-acetyl-7,7-dimethyl-4-thia-1,2-diazaspiro[4.5]dec-2-en-3-yl)acetamide

ID: ALA4291086

PubChem CID: 145986439

Max Phase: Preclinical

Molecular Formula: C13H21N3O2S

Molecular Weight: 283.40

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H21N3O2S/c1-9(17)14-11-15-16(10(2)18)13(19-11)7-5-6-12(3,4)8-13/h5-8H2,1-4H3,(H,14,15,17)

Standard InChI Key:  ILUSNQFFEYZOHO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
   12.5220  -17.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1175  -17.1651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7086  -17.8683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8274  -15.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1175  -15.5308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4127  -15.9390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4115  -16.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8324  -16.7562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4900  -16.4262    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   14.1549  -15.9508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9060  -15.1698    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0897  -15.1683    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9304  -16.2085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.5413  -15.6657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3168  -15.9234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3767  -14.8653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6126  -14.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9485  -13.7600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7994  -14.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  5  1  0
  4  8  1  0
  5  6  1  0
  6  7  1  0
  7  2  1  0
  2  8  1  0
  4  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12  4  1  0
 10 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 12 17  1  0
 17 18  2  0
 17 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4291086

   ---

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: 283.40

Molecular Weight (Monoisotopic): 283.1354

AlogP: 2.29

#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: 0.01

CX LogP: 1.93

CX LogD: 1.93

Aromatic Rings: ┄

Heavy Atoms: 19

QED Weighted: 0.74

Np Likeness Score: -0.33

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