ID: ALA13802
Chembl Id: CHEMBL13802
PubChem CID: 44268930
Max Phase: Preclinical
Molecular Formula: C10H16N6O4S4
Molecular Weight: 412.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NS(=O)(=O)c1nnc(NC(=O)CCNSC(=S)N2CCOCC2)s1
Standard InChI: InChI=1S/C10H16N6O4S4/c11-24(18,19)9-15-14-8(22-9)13-7(17)1-2-12-23-10(21)16-3-5-20-6-4-16/h12H,1-6H2,(H2,11,18,19)(H,13,14,17)
Standard InChI Key: VUNIFGGEGAVCOL-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: 412.54 | Molecular Weight (Monoisotopic): 412.0116 | AlogP: -0.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 139.54 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.56 | CX Basic pKa: 5.40 | CX LogP: -0.46 | CX LogD: -1.31 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.24 | Np Likeness Score: -2.29 |
| 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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