| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1221693
Max Phase: Preclinical
Molecular Formula: C27H27N3O7
Molecular Weight: 505.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C(=O)ONC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)OCc2ccccc2)cc1
Standard InChI: InChI=1S/C27H27N3O7/c1-35-22-14-12-21(13-15-22)26(33)37-30-24(31)17-28-25(32)23(16-19-8-4-2-5-9-19)29-27(34)36-18-20-10-6-3-7-11-20/h2-15,23H,16-18H2,1H3,(H,28,32)(H,29,34)(H,30,31)/t23-/m0/s1
Standard InChI Key: MWMGBOYXKWUFNQ-QHCPKHFHSA-N
Associated Targets(Human)
USP5 Tchem Ubiquitin carboxyl-terminal hydrolase 5 (172 Activities)
Associated Targets(non-human)
Ctsb Cathepsin B (50 Activities)
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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 |
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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: 505.53 | Molecular Weight (Monoisotopic): 505.1849 | AlogP: 2.54 | #Rotatable Bonds: 10 |
| Polar Surface Area: 132.06 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.11 | CX Basic pKa: | CX LogP: 3.36 | CX LogD: 3.36 |
| Aromatic Rings: 3 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: -0.47 |
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] |
| 2. Okada K, Ye YQ, Taniguchi K, Yoshida A, Akiyama T, Yoshioka Y, Onose J, Koshino H, Takahashi S, Yajima A, Abe N, Yajima S.. (2013) Vialinin A is a ubiquitin-specific peptidase inhibitor., 23 (15): [PMID:23791076] [10.1016/j.bmcl.2013.05.093] |
Source
Source(1):