| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5199504
Max Phase: Preclinical
Molecular Formula: C31H29N3O4S
Molecular Weight: 539.66
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1C(=O)N[C@H](/C=C/S(=O)(=O)c1ccccc1)CCc1ccccc1)c1ccncc1
Standard InChI: InChI=1S/C31H29N3O4S/c35-30(25-17-20-32-21-18-25)33-23-26-11-7-8-14-29(26)31(36)34-27(16-15-24-9-3-1-4-10-24)19-22-39(37,38)28-12-5-2-6-13-28/h1-14,17-22,27H,15-16,23H2,(H,33,35)(H,34,36)/b22-19+/t27-/m0/s1
Standard InChI Key: DPUXCMVAGNJWQF-JUTYNXCLSA-N
Associated Targets(Human)
Cathepsin L 3852 Activities
Cathepsin B 3822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
Rhodesain 1463 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 539.66 | Molecular Weight (Monoisotopic): 539.1879 | AlogP: 4.73 | #Rotatable Bonds: 11 |
| Polar Surface Area: 105.23 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 3.40 | CX LogP: 4.32 | CX LogD: 4.32 |
| Aromatic Rings: 4 | Heavy Atoms: 39 | QED Weighted: 0.29 | Np Likeness Score: -0.71 |
References
| 1. Jung S, Fuchs N, Grathwol C, Hellmich UA, Wagner A, Diehl E, Willmes T, Sotriffer C, Schirmeister T.. (2022) New peptidomimetic rhodesain inhibitors with improved selectivity towards human cathepsins., 238 [PMID:35597010] [10.1016/j.ejmech.2022.114460] |
Source
Source(1):