| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA424982
Max Phase: Preclinical
Molecular Formula: C19H30N4O4
Molecular Weight: 378.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC[C@H](NC(=O)OCC1(CC)CCCC1)C(=O)C(=O)Nc1cc[nH]n1
Standard InChI: InChI=1S/C19H30N4O4/c1-3-5-8-14(16(24)17(25)22-15-9-12-20-23-15)21-18(26)27-13-19(4-2)10-6-7-11-19/h9,12,14H,3-8,10-11,13H2,1-2H3,(H,21,26)(H2,20,22,23,25)/t14-/m0/s1
Standard InChI Key: BEUAOGBHKDQGGZ-AWEZNQCLSA-N
Associated Targets(Human)
Cathepsin (V and K) 48 Activities
Cathepsin (L and K) 105 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cathepsin K 3011 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Cathepsin (S and K) 96 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: 378.47 | Molecular Weight (Monoisotopic): 378.2267 | AlogP: 3.17 | #Rotatable Bonds: 10 |
| Polar Surface Area: 113.18 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.43 | CX Basic pKa: 1.59 | CX LogP: 4.39 | CX LogD: 4.39 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.54 | Np Likeness Score: -0.47 |
References
| 1. Tavares FX, Deaton DN, Miller AB, Miller LR, Wright LL, Zhou HQ.. (2004) Potent and selective ketoamide-based inhibitors of cysteine protease, cathepsin K., 47 (21): [PMID:15456248] [10.1021/jm0400799] |
Source
Source(1):