| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1221748
Max Phase: Preclinical
Molecular Formula: C29H30N2O6
Molecular Weight: 502.57
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(C)c1C(=O)OCC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
Standard InChI: InChI=1S/C29H30N2O6/c1-20-10-9-11-21(2)26(20)28(34)36-19-24(32)17-30-27(33)25(16-22-12-5-3-6-13-22)31-29(35)37-18-23-14-7-4-8-15-23/h3-15,25H,16-19H2,1-2H3,(H,30,33)(H,31,35)/t25-/m0/s1
Standard InChI Key: AQOWGWWWJOBAEL-VWLOTQADSA-N
Associated Targets(non-human)
Ctsb Cathepsin B (50 Activities)
Ctsz Cathepsin Z (7 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 |
|---|
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: 502.57 | Molecular Weight (Monoisotopic): 502.2104 | AlogP: 3.68 | #Rotatable Bonds: 11 |
| Polar Surface Area: 110.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.67 | CX Basic pKa: | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.39 | Np Likeness Score: -0.34 |
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):