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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
Associated Targets(non-human)
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 |
Drug Indications
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
Molecular Weight: 383.88 | Molecular Weight (Monoisotopic): 383.0165 | AlogP: 3.16 | #Rotatable Bonds: 3 |
Polar Surface Area: 79.79 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 12.92 | CX Basic pKa: 1.20 | CX LogP: 3.07 | CX LogD: 3.07 |
Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.85 | Np 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] |