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ID: ALA5269219
Max Phase: Preclinical
Molecular Formula: C28H20Cl2N8O2S2
Molecular Weight: 635.56
Associated Items:
Representations
Canonical SMILES: Clc1cc(OCc2nnc3sc(Cc4ccccc4)nn23)c(Cl)cc1OCc1nnc2sc(Cc3ccccc3)nn12
Standard InChI: InChI=1S/C28H20Cl2N8O2S2/c29-19-14-22(40-16-24-32-34-28-38(24)36-26(42-28)12-18-9-5-2-6-10-18)20(30)13-21(19)39-15-23-31-33-27-37(23)35-25(41-27)11-17-7-3-1-4-8-17/h1-10,13-14H,11-12,15-16H2
Standard InChI Key: IGQBWWZEXATRFR-UHFFFAOYSA-N
Associated Targets(Human)
Furin 909 Activities
Associated Targets(non-human)
Genome polyprotein 620 Activities
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West Nile virus 623 Activities
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BHK-21 725 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 635.56 | Molecular Weight (Monoisotopic): 634.0528 | AlogP: 6.33 | #Rotatable Bonds: 10 |
| Polar Surface Area: 104.62 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 0 |
| #RO5 Violations: 3 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.07 | CX LogD: 6.07 |
| Aromatic Rings: 7 | Heavy Atoms: 42 | QED Weighted: 0.17 | Np Likeness Score: -1.25 |
References
| 1. Voss S, Nitsche C.. (2021) Targeting the protease of West Nile virus., 12 (8.0): [PMID:34458734] [10.1039/D1MD00080B] |
Source
Source(1):