| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5283915
Max Phase: Preclinical
Molecular Formula: C25H31N3O3
Molecular Weight: 421.54
Associated Items:
Representations
Canonical SMILES: CC(=O)c1ccc(NC(=O)[C@H](Cc2ccccc2)NC(=O)C2CCC(CN)CC2)cc1
Standard InChI: InChI=1S/C25H31N3O3/c1-17(29)20-11-13-22(14-12-20)27-25(31)23(15-18-5-3-2-4-6-18)28-24(30)21-9-7-19(16-26)8-10-21/h2-6,11-14,19,21,23H,7-10,15-16,26H2,1H3,(H,27,31)(H,28,30)/t19?,21-,23-/m0/s1
Standard InChI Key: DLFGZBZOIOZRSV-FLJXZVEISA-N
Associated Targets(Human)
KLKB1 Tclin Plasma kallikrein (2047 Activities)
PLG Tclin Plasminogen (2339 Activities)
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F2 Tclin Thrombin (11687 Activities)
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PLAU Tchem Urokinase-type plasminogen activator (2016 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 421.54 | Molecular Weight (Monoisotopic): 421.2365 | AlogP: 3.32 | #Rotatable Bonds: 8 |
| Polar Surface Area: 101.29 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.42 | CX Basic pKa: 10.22 | CX LogP: 2.82 | CX LogD: 0.21 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -0.86 |
References
| 1. Xie Z, Li Z, Shao Y, Liao C.. (2020) Discovery and development of plasma kallikrein inhibitors for multiple diseases., 190 [PMID:32066009] [10.1016/j.ejmech.2020.112137] |
Source
Source(1):