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ID: ALA3359203
Max Phase: Preclinical
Molecular Formula: C17H20F2N2O5S
Molecular Weight: 402.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC[C@@H]1CCCN1S(=O)(=O)c1cc(F)c2c(c1)C(=O)C(=O)N2CCCF
Standard InChI: InChI=1S/C17H20F2N2O5S/c1-26-10-11-4-2-7-21(11)27(24,25)12-8-13-15(14(19)9-12)20(6-3-5-18)17(23)16(13)22/h8-9,11H,2-7,10H2,1H3/t11-/m0/s1
Standard InChI Key: ACIRQJGPTIFUPJ-NSHDSACASA-N
Associated Targets(Human)
CASP1 Tchem Caspase-1 (6235 Activities)
CASP3 Tchem Caspase-3 (3632 Activities)
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CASP6 Tchem Caspase-6 (1213 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 402.42 | Molecular Weight (Monoisotopic): 402.1061 | AlogP: 1.51 | #Rotatable Bonds: 7 |
| Polar Surface Area: 83.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.69 | CX LogD: 0.69 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.65 | Np Likeness Score: -1.27 |
References
| 1. Limpachayaporn P, Wagner S, Kopka K, Schober O, Schäfers M, Haufe G.. (2014) Synthesis of 7-halogenated isatin sulfonamides: nonradioactive counterparts of caspase-3/-7 inhibitor-based potential radiopharmaceuticals for molecular imaging of apoptosis., 57 (22): [PMID:25358116] [10.1021/jm500718e] |
Source
Source(1):