N-(1-acetyl-4-thia-1,2-diazaspiro[4.6]undec-2-en-3-yl)acetamide

ID: ALA4294494

PubChem CID: 145994051

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(CCCCCC2)S1

Standard InChI:  InChI=1S/C12H19N3O2S/c1-9(16)13-11-14-15(10(2)17)12(18-11)7-5-3-4-6-8-12/h3-8H2,1-2H3,(H,13,14,16)

Standard InChI Key:  TXFVZMJOJPIMRY-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
   21.0496   -3.2286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.0465   -4.0449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4037   -4.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4076   -2.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6048   -4.3777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.6067   -2.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2523   -3.6385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7156   -3.7143    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   22.3804   -3.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1316   -2.4579    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3153   -2.4564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.1559   -3.4966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7669   -2.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.5424   -3.2116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6023   -2.1534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.8381   -1.7930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1741   -1.0481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0250   -1.8745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  1  4  1  0
  3  5  1  0
  4  6  1  0
  5  7  1  0
  6  7  1  0
  1  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11  1  1  0
  9 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  2  0
 11 16  1  0
 16 17  2  0
 16 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4294494

   ---

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: 2.04

#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: 1.78

CX LogD: 1.78

Aromatic Rings: ┄

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -0.84

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