| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1221747
Max Phase: Preclinical
Molecular Formula: C28H28N2O7
Molecular Weight: 504.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)OCC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
Standard InChI: InChI=1S/C28H28N2O7/c1-35-24-14-12-22(13-15-24)27(33)36-19-23(31)17-29-26(32)25(16-20-8-4-2-5-9-20)30-28(34)37-18-21-10-6-3-7-11-21/h2-15,25H,16-19H2,1H3,(H,29,32)(H,30,34)/t25-/m0/s1
Standard InChI Key: CLDOAGSYVOYMSM-VWLOTQADSA-N
Associated Targets(non-human)
Ctsh Pro-cathepsin H (7 Activities)
Ctsz Cathepsin Z (7 Activities)
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Ctsb Cathepsin B (50 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: 504.54 | Molecular Weight (Monoisotopic): 504.1897 | AlogP: 3.08 | #Rotatable Bonds: 12 |
| Polar Surface Area: 120.03 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.45 | CX Basic pKa: | CX LogP: 3.98 | CX LogD: 3.98 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: -0.33 |
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):