ID: ALA266387
Chembl Id: CHEMBL266387
PubChem CID: 44269015
Max Phase: Preclinical
Molecular Formula: C11H17N3O2S3
Molecular Weight: 319.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(C)C(=S)SNCc1ccc(S(N)(=O)=O)cc1
Standard InChI: InChI=1S/C11H17N3O2S3/c1-3-14(2)11(17)18-13-8-9-4-6-10(7-5-9)19(12,15)16/h4-7,13H,3,8H2,1-2H3,(H2,12,15,16)
Standard InChI Key: FBLGBVOZIYPTIS-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: 319.48 | Molecular Weight (Monoisotopic): 319.0483 | AlogP: 1.31 | #Rotatable Bonds: 5 |
| Polar Surface Area: 75.43 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.22 | CX Basic pKa: 4.87 | CX LogP: 1.76 | CX LogD: 1.76 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.63 | Np Likeness Score: -1.48 |
| 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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