ID: ALA274895
Chembl Id: CHEMBL274895
PubChem CID: 44268934
Max Phase: Preclinical
Molecular Formula: C7H11N5O3S4
Molecular Weight: 341.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1nnc(NSC(=S)N2CCOCC2)s1
Standard InChI: InChI=1S/C7H11N5O3S4/c8-19(13,14)6-10-9-5(17-6)11-18-7(16)12-1-3-15-4-2-12/h1-4H2,(H,9,11)(H2,8,13,14)
Standard InChI Key: QSCXUBQIKQZMSG-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 341.47 | Molecular Weight (Monoisotopic): 340.9745 | AlogP: -0.14 | #Rotatable Bonds: 3 |
| Polar Surface Area: 110.44 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.99 | CX Basic pKa: ┄ | CX LogP: 0.60 | CX LogD: -0.85 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.57 | Np Likeness Score: -2.22 |
| 1. Scozzafava A, Supuran CT.. (2000) Carbonic anhydrase inhibitors: synthesis of N-morpholylthiocarbonylsulfenylamino aromatic/heterocyclic sulfonamides and their interaction with isozymes I, II and IV., 10 (10): [PMID:10843231] [10.1016/s0960-894x(00)00178-5] |
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