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ID: ALA222270
Max Phase: Preclinical
Molecular Formula: C16H15N3O4S
Molecular Weight: 345.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CNC(=O)[C@@H]1COc2ccccc2O1)N/N=C/c1cccs1
Standard InChI: InChI=1S/C16H15N3O4S/c20-15(19-18-8-11-4-3-7-24-11)9-17-16(21)14-10-22-12-5-1-2-6-13(12)23-14/h1-8,14H,9-10H2,(H,17,21)(H,19,20)/b18-8+/t14-/m0/s1
Standard InChI Key: SHJSOPNXDCAQIL-PVJNQWLSSA-N
Associated Targets(non-human)
Falcipain 2 (539 Activities)
Cysteine protease falcipain-3 (47 Activities)
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Plasmodium falciparum (966862 Activities)
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Leishmania donovani (89745 Activities)
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Vero (26788 Activities)
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Cysteine protease (30 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: 345.38 | Molecular Weight (Monoisotopic): 345.0783 | AlogP: 1.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 89.02 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.41 | CX Basic pKa: 0.27 | CX LogP: 1.32 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.63 | Np Likeness Score: -1.87 |
References
| 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] |
Source
Source(1):