| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1221750
Max Phase: Preclinical
Molecular Formula: C26H32N2O6
Molecular Weight: 468.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C26H32N2O6/c1-17(2)13-22(28-26(32)34-15-20-11-6-5-7-12-20)24(30)27-14-21(29)16-33-25(31)23-18(3)9-8-10-19(23)4/h5-12,17,22H,13-16H2,1-4H3,(H,27,30)(H,28,32)/t22-/m0/s1
Standard InChI Key: ZDNOFEXGJCMHBV-QFIPXVFZSA-N
Associated Targets(non-human)
Ctsz Cathepsin Z (7 Activities)
Ctsb Cathepsin B (50 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ctsh Pro-cathepsin H (7 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ctsj Cathepsin J (7 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Ctsc Dipeptidyl peptidase 1 (8 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: 468.55 | Molecular Weight (Monoisotopic): 468.2260 | AlogP: 3.49 | #Rotatable Bonds: 11 |
| Polar Surface Area: 110.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.71 | CX Basic pKa: | CX LogP: 4.77 | CX LogD: 4.77 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.49 | Np Likeness Score: -0.35 |
References
| 1. Kato D, Boatright KM, Berger AB, Nazif T, Blum G, Ryan C, Chehade KA, Salvesen GS, Bogyo M.. (2005) Activity-based probes that target diverse cysteine protease families., 1 (1): [PMID:16407991] [10.1038/nchembio707] |
Source
Source(1):