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ID: ALA202885
Max Phase: Preclinical
Molecular Formula: C20H15ClN2OS
Molecular Weight: 366.87
Molecule Type: Small molecule
Associated Items:
ID: ALA202885
Max Phase: Preclinical
Molecular Formula: C20H15ClN2OS
Molecular Weight: 366.87
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccccc1)N1N=C(c2cccs2)CC1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C20H15ClN2OS/c21-16-10-8-14(9-11-16)18-13-17(19-7-4-12-25-19)22-23(18)20(24)15-5-2-1-3-6-15/h1-12,18H,13H2
Standard InChI Key: JWGLGQHIGMBQRK-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: 366.87 | Molecular Weight (Monoisotopic): 366.0594 | AlogP: 5.39 | #Rotatable Bonds: 3 |
Polar Surface Area: 32.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
#RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.27 | CX LogD: 5.27 |
Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.61 | Np Likeness Score: -1.77 |
1. Goodell JR, Puig-Basagoiti F, Forshey BM, Shi PY, Ferguson DM.. (2006) Identification of compounds with anti-West Nile Virus activity., 49 (6): [PMID:16539402] [10.1021/jm051229y] |
2. Behnam MA, Nitsche C, Boldescu V, Klein CD.. (2016) The Medicinal Chemistry of Dengue Virus., 59 (12): [PMID:26771861] [10.1021/acs.jmedchem.5b01653] |
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