| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2373064
Max Phase: Preclinical
Molecular Formula: C23H36N6O5
Molecular Weight: 476.58
Molecule Type: Protein
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C=O)CCCN=C(N)N
Standard InChI: InChI=1S/C23H36N6O5/c1-14(2)11-19(27-15(3)31)22(34)29-20(12-16-6-8-18(32)9-7-16)21(33)28-17(13-30)5-4-10-26-23(24)25/h6-9,13-14,17,19-20,32H,4-5,10-12H2,1-3H3,(H,27,31)(H,28,33)(H,29,34)(H4,24,25,26)/t17-,19-,20-/m0/s1
Standard InChI Key: WBCDJYUJONNYJF-IHPCNDPISA-N
Associated Targets(Human)
Plasma kallikrein 2047 Activities
Associated Targets(non-human)
Trypsin I 1205 Activities
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Thrombin 1630 Activities
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Plasminogen 18 Activities
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Cathepsin B 273 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Protein | 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: 476.58 | Molecular Weight (Monoisotopic): 476.2747 | AlogP: -0.29 | #Rotatable Bonds: 14 |
| Polar Surface Area: 189.00 | Molecular Species: BASE | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.49 | CX Basic pKa: 11.27 | CX LogP: -0.83 | CX LogD: -2.48 |
| Aromatic Rings: 1 | Heavy Atoms: 34 | QED Weighted: 0.09 | Np Likeness Score: 0.82 |
References
| 1. McConnell RM, York JL, Frizzell D, Ezell C.. (1993) Inhibition studies of some serine and thiol proteinases by new leupeptin analogues., 36 (8): [PMID:8478905] [10.1021/jm00060a016] |
Source
Source(1):