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ID: ALA1577602
Max Phase: Preclinical
Molecular Formula: C11H11ClN4O4S
Molecular Weight: 330.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)CN(n1cnnc1)S(=O)(=O)c1ccccc1Cl
Standard InChI: InChI=1S/C11H11ClN4O4S/c1-20-11(17)6-16(15-7-13-14-8-15)21(18,19)10-5-3-2-4-9(10)12/h2-5,7-8H,6H2,1H3
Standard InChI Key: DGJMBXMQNXUOFE-UHFFFAOYSA-N
Associated Targets(Human)
Cathepsin L 3852 Activities
Associated Targets(non-human)
M18 aspartyl aminopeptidase 242 Activities
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Plasmodium falciparum 966862 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: 330.75 | Molecular Weight (Monoisotopic): 330.0190 | AlogP: 0.43 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.39 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 1.55 | CX LogP: -0.30 | CX LogD: -0.30 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -1.42 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):