ID: ALA275091
Chembl Id: CHEMBL275091
PubChem CID: 44269072
Max Phase: Preclinical
Molecular Formula: C11H14Cl2N4O5S4
Molecular Weight: 481.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1cc(S(N)(=O)=O)c(NSC(=S)N2CCOCC2)c(Cl)c1Cl
Standard InChI: InChI=1S/C11H14Cl2N4O5S4/c12-8-6(25(14,18)19)5-7(26(15,20)21)10(9(8)13)16-24-11(23)17-1-3-22-4-2-17/h5,16H,1-4H2,(H2,14,18,19)(H2,15,20,21)
Standard InChI Key: NFBFXEVBFIHTKM-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: 481.43 | Molecular Weight (Monoisotopic): 479.9224 | AlogP: 0.97 | #Rotatable Bonds: 4 |
| Polar Surface Area: 144.82 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.90 | CX Basic pKa: ┄ | CX LogP: 1.27 | CX LogD: 1.15 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.42 | Np Likeness Score: -1.29 |
| 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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