ID: ALA2334359
Chembl Id: CHEMBL2334359
PubChem CID: 71720037
Max Phase: Preclinical
Molecular Formula: C8H13K3N4S6
Molecular Weight: 360.65
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: S=C([S-])NCCN(CCNC(=S)[S-])CNC(=S)[S-].[K+].[K+].[K+]
Standard InChI: InChI=1S/C8H16N4S6.3K/c13-6(14)9-1-3-12(5-11-8(17)18)4-2-10-7(15)16;;;/h1-5H2,(H2,9,13,14)(H2,10,15,16)(H2,11,17,18);;;/q;3*+1/p-3
Standard InChI Key: WBYHHFUVSQHWAP-UHFFFAOYSA-K
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 360.65 | Molecular Weight (Monoisotopic): 359.9699 | AlogP: 0.66 | #Rotatable Bonds: 8 |
| Polar Surface Area: 39.33 | Molecular Species: ACID | HBA: 4 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.10 | CX Basic pKa: 6.19 | CX LogP: 2.17 | CX LogD: -0.34 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.22 | Np Likeness Score: -0.62 |
| 1. Syrjänen L, Tolvanen ME, Hilvo M, Vullo D, Carta F, Supuran CT, Parkkila S.. (2013) Characterization, bioinformatic analysis and dithiocarbamate inhibition studies of two new α-carbonic anhydrases, CAH1 and CAH2, from the fruit fly Drosophila melanogaster., 21 (6): [PMID:22989910] [10.1016/j.bmc.2012.08.046] |
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