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ID: ALA5206685
Max Phase: Preclinical
Molecular Formula: C20H19ClN4O3S
Molecular Weight: 394.46
Associated Items:
Representations
Canonical SMILES: Cl.O=C1C=C(Nc2ccccc2N2CCNCC2)C2=NS(=O)(=O)c3cccc1c32
Standard InChI: InChI=1S/C20H18N4O3S.ClH/c25-17-12-15(20-19-13(17)4-3-7-18(19)28(26,27)23-20)22-14-5-1-2-6-16(14)24-10-8-21-9-11-24;/h1-7,12,21-22H,8-11H2;1H
Standard InChI Key: RVXKOLGQSWIVHC-UHFFFAOYSA-N
Associated Targets(Human)
PAK2 Tchem Serine/threonine-protein kinase PAK 2 (1925 Activities)
PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
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F2 Tclin Thrombin (11687 Activities)
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F10 Tclin Coagulation factor X (9693 Activities)
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PLG Tclin Plasminogen (2339 Activities)
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ELANE Tclin Leukocyte elastase (8173 Activities)
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CTSB Tchem Cathepsin B (3822 Activities)
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CTSL Tclin Cathepsin L (3852 Activities)
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CA2 Tclin Carbonic anhydrase II (17698 Activities)
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Associated Targets(non-human)
rep Replicase polyprotein 1ab (11336 Activities)
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SARS-CoV-2 (38078 Activities)
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Vero C1008 (1716 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: 394.46 | Molecular Weight (Monoisotopic): 394.1100 | AlogP: 1.78 | #Rotatable Bonds: 3 |
| Polar Surface Area: 90.87 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.84 | CX Basic pKa: 8.79 | CX LogP: 1.17 | CX LogD: -0.23 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.82 | Np Likeness Score: -0.67 |
References
| 1. Yu W, Zhao Y, Ye H, Wu N, Liao Y, Chen N, Li Z, Wan N, Hao H, Yan H, Xiao Y, Lai M.. (2022) Structure-Based Design of a Dual-Targeted Covalent Inhibitor Against Papain-like and Main Proteases of SARS-CoV-2., 65 (24.0): [PMID:36503248] [10.1021/acs.jmedchem.2c00954] |
Source
Source(1):