ID: ALA224858
Chembl Id: CHEMBL224858
PubChem CID: 1151414
Max Phase: Preclinical
Molecular Formula: C17H22N2O4S2
Molecular Weight: 382.51
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCS(=O)(=O)N1CCN(S(=O)(=O)c2ccc3ccccc3c2)CC1
Standard InChI: InChI=1S/C17H22N2O4S2/c1-2-13-24(20,21)18-9-11-19(12-10-18)25(22,23)17-8-7-15-5-3-4-6-16(15)14-17/h3-8,14H,2,9-13H2,1H3
Standard InChI Key: WUMXZKFGHMFXQP-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: 382.51 | Molecular Weight (Monoisotopic): 382.1021 | AlogP: 1.89 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.76 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.62 | CX LogD: 1.62 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.79 | Np Likeness Score: -1.66 |
| 1. Desai PV, Patny A, Sabnis Y, Tekwani B, Gut J, Rosenthal P, Srivastava A, Avery M.. (2004) Identification of novel parasitic cysteine protease inhibitors using virtual screening. 1. The ChemBridge database., 47 (26): [PMID:15588096] [10.1021/jm0493717] |
| 2. Izquierdo, M; Lin, D; De Rycker, M. (2023) RapidFire TcLAP Compounds Screening, [10.6019/CHEMBL5305021] |
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