| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA432295
Max Phase: Preclinical
Molecular Formula: C26H30N2O7
Molecular Weight: 482.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)c(C(=O)OCC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCC(=O)O)c(C)c1
Standard InChI: InChI=1S/C26H30N2O7/c1-16-11-17(2)24(18(3)12-16)26(34)35-15-20(29)14-27-25(33)21(13-19-7-5-4-6-8-19)28-22(30)9-10-23(31)32/h4-8,11-12,21H,9-10,13-15H2,1-3H3,(H,27,33)(H,28,30)(H,31,32)/t21-/m0/s1
Standard InChI Key: CHPLXTFIOXIZEC-NRFANRHFSA-N
Associated Targets(non-human)
Cathepsin B 273 Activities
Rattus norvegicus 775804 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: Small molecule | 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: 482.53 | Molecular Weight (Monoisotopic): 482.2053 | AlogP: 2.05 | #Rotatable Bonds: 12 |
| Polar Surface Area: 138.87 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.20 | CX Basic pKa: | CX LogP: 3.16 | CX LogD: 0.13 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: -0.21 |
References
| 1. Wagner BM, Smith RA, Coles PJ, Copp LJ, Ernest MJ, Krantz A.. (1994) In vivo inhibition of cathepsin B by peptidyl (acyloxy)methyl ketones., 37 (12): [PMID:8021922] [10.1021/jm00038a012] |
Source
Source(1):