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ID: ALA5206532
Max Phase: Preclinical
Molecular Formula: C18H18Cl3N3O2S
Molecular Weight: 446.79
Associated Items:
Representations
Canonical SMILES: O=C(NCc1cccs1)[C@@H]1CN(C(=O)CCl)CCN1c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C18H18Cl3N3O2S/c19-9-17(25)23-5-6-24(12-3-4-14(20)15(21)8-12)16(11-23)18(26)22-10-13-2-1-7-27-13/h1-4,7-8,16H,5-6,9-11H2,(H,22,26)/t16-/m0/s1
Standard InChI Key: DBKURSLDNAKNLU-INIZCTEOSA-N
Associated Targets(Human)
CTSB Tchem Cathepsin B (3822 Activities)
CTSF Tchem Cathepsin F (66 Activities)
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CTSK Tchem Cathepsin K (3011 Activities)
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CTSL Tclin Cathepsin L (3852 Activities)
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CASP3 Tchem Caspase-3 (3632 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: 446.79 | Molecular Weight (Monoisotopic): 445.0185 | AlogP: 3.63 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.65 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.81 | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 3.64 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.71 | Np Likeness Score: -2.17 |
References
| 1. Gao S, Song L, Claff T, Woodson M, Sylvester K, Jing L, Weiße RH, Cheng Y, Sträter N, Schäkel L, Gütschow M, Ye B, Yang M, Zhang T, Kang D, Toth K, Tavis J, Tollefson AE, Müller CE, Zhan P, Liu X.. (2022) Discovery and Crystallographic Studies of Nonpeptidic Piperazine Derivatives as Covalent SARS-CoV-2 Main Protease Inhibitors., 65 (24.0): [PMID:36475694] [10.1021/acs.jmedchem.2c01716] |
Source
Source(1):