3-(1-methylcyclopropyl)amino-4H-thieno[3,2-e]-1,2,4-thiadiazine 1,1-dioxide

ID: ALA438967

PubChem CID: 135489468

Max Phase: Preclinical

Molecular Formula: C9H11N3O2S2

Molecular Weight: 257.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1(NC2=NS(=O)(=O)c3sccc3N2)CC1

Standard InChI:  InChI=1S/C9H11N3O2S2/c1-9(3-4-9)11-8-10-6-2-5-15-7(6)16(13,14)12-8/h2,5H,3-4H2,1H3,(H2,10,11,12)

Standard InChI Key:  OFPJBNLZILVNOB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 18  0  0  0  0  0  0  0  0999 V2000
   11.4653   -7.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2870   -7.3160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8761   -6.6027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313   -7.8311    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -7.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4446   -6.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7313   -6.1794    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2325   -7.6770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0180   -7.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0180   -6.5985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2317   -6.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7510   -7.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3128   -8.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1425   -8.4162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1616   -6.1856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.5931   -6.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  9 10  2  0
  1  3  1  0
  2  1  1  0
  3  2  1  0
 10  7  1  0
  8  9  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
  9  4  1  0
  4 13  2  0
  4  5  1  0
  4 14  2  0
  5  6  2  0
  6 15  1  0
 15  3  1  0
  6  7  1  0
  3 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA438967

   ---

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: 257.34

Molecular Weight (Monoisotopic): 257.0293

AlogP: 1.36

#Rotatable Bonds: 1

Polar Surface Area: 70.56

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.21

CX Basic pKa: 2.02

CX LogP: 1.09

CX LogD: 1.09

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.80

Np Likeness Score: -0.64

References

1. Nielsen FE, Ebdrup S, Jensen AF, Ynddal L, Bodvarsdottir TB, Stidsen C, Worsaae A, Boonen HC, Arkhammar PO, Fremming T, Wahl P, Kornø HT, Hansen JB..  (2006)  New 3-alkylamino-4H-thieno-1,2,4-thiadiazine 1,1-dioxide derivatives activate ATP-sensitive potassium channels of pancreatic beta cells.,  49  (14): [PMID:16821773] [10.1021/jm060042j]

Source

Source(1):

• Scientific Literature