6-chloro-3-[1-(4-methoxyphenyl)cyclopropyl]amino-4H-thieno[3,2-e]-1,2,4-thiadiazine 1,1-dioxide

ID: ALA210864

PubChem CID: 135424321

Max Phase: Preclinical

Molecular Formula: C15H14ClN3O3S2

Molecular Weight: 383.88

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C2(NC3=NS(=O)(=O)c4sc(Cl)cc4N3)CC2)cc1

Standard InChI:  InChI=1S/C15H14ClN3O3S2/c1-22-10-4-2-9(3-5-10)15(6-7-15)18-14-17-11-8-12(16)23-13(11)24(20,21)19-14/h2-5,8H,6-7H2,1H3,(H2,17,18,19)

Standard InChI Key:  JTTDELZQOXLBFP-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 27  0  0  0  0  0  0  0  0999 V2000
    9.9779   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7994   -1.1240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3886   -0.4108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442   -1.6389    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574   -1.2323    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9574   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2442    0.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7457   -1.4849    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310   -1.2323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5310   -0.4066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7449   -0.1499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2642   -0.8204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8256   -2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6555   -2.2240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    0.0062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4384   -0.8225    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.1055    0.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8167   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5289   -0.0064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5318    0.8202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8165    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1030    0.8226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2439    1.2299    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9547    0.8180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  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
  6  7  1  0
 12 16  1  0
 15  3  1  0
  9 10  2  0
  3 17  1  0
  1  3  1  0
 17 18  2  0
 18 19  1  0
  2  1  1  0
 19 20  2  0
  3  2  1  0
 20 21  1  0
 10  7  1  0
 21 22  2  0
 22 17  1  0
  8  9  1  0
 20 23  1  0
 10 11  1  0
 23 24  1  0
M  END

Alternative Forms

  1. Parent:

    ALA210864

    ---

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Beta-TC6 (562 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Beta-TC3 (46 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 383.88Molecular Weight (Monoisotopic): 383.0165AlogP: 3.16#Rotatable Bonds: 3
Polar Surface Area: 79.79Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 12.92CX Basic pKa: 1.20CX LogP: 3.07CX LogD: 3.07
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.85Np Likeness Score: -0.92

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