| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4780230
Max Phase: Preclinical
Molecular Formula: C32H30ClN3O4S
Molecular Weight: 588.13
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@H](OCc1ccccc1)[C@@H](C#N)NC(=O)[C@H](Cc1cccc(Cl)c1)NS(=O)(=O)c1ccc(-c2ccccc2)cc1
Standard InChI: InChI=1S/C32H30ClN3O4S/c1-23(40-22-24-9-4-2-5-10-24)31(21-34)35-32(37)30(20-25-11-8-14-28(33)19-25)36-41(38,39)29-17-15-27(16-18-29)26-12-6-3-7-13-26/h2-19,23,30-31,36H,20,22H2,1H3,(H,35,37)/t23-,30+,31-/m1/s1
Standard InChI Key: MJMYPIVLFFMZAC-YYSPBGNDSA-N
Associated Targets(Human)
Cathepsin B 3822 Activities
Cathepsin K 3011 Activities
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Cathepsin L 3852 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cathepsin S 3285 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 588.13 | Molecular Weight (Monoisotopic): 587.1646 | AlogP: 5.51 | #Rotatable Bonds: 12 |
| Polar Surface Area: 108.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 10.12 | CX Basic pKa: | CX LogP: 6.02 | CX LogD: 6.02 |
| Aromatic Rings: 4 | Heavy Atoms: 41 | QED Weighted: 0.23 | Np Likeness Score: -0.79 |
References
| 1. Cianni L,Rocho FDR,Bonatto V,Martins FCP,Lameira J,Leitão A,Montanari CA,Shamim A. (2021) Design, synthesis and stepwise optimization of nitrile-based inhibitors of cathepsins B and L., 29 [PMID:33254069] [10.1016/j.bmc.2020.115827] |
Source
Source(1):