| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5286067
Max Phase: Preclinical
Molecular Formula: C25H31N3O4
Molecular Weight: 437.54
Associated Items:
Representations
Canonical SMILES: NCC1CCC(C(=O)N[C@@H](Cc2ccccc2)C(=O)Nc2ccc(CC(=O)O)cc2)CC1
Standard InChI: InChI=1S/C25H31N3O4/c26-16-19-6-10-20(11-7-19)24(31)28-22(14-17-4-2-1-3-5-17)25(32)27-21-12-8-18(9-13-21)15-23(29)30/h1-5,8-9,12-13,19-20,22H,6-7,10-11,14-16,26H2,(H,27,32)(H,28,31)(H,29,30)/t19?,20-,22-/m0/s1
Standard InChI Key: MHXICYJVWPVGLT-BXBRYHBFSA-N
Associated Targets(Human)
KLKB1 Tclin Plasma kallikrein (2047 Activities)
PLG Tclin Plasminogen (2339 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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F2 Tclin Thrombin (11687 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PRSS1 Tclin Trypsin (2137 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PLAU Tchem Urokinase-type plasminogen activator (2016 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: | 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: 437.54 | Molecular Weight (Monoisotopic): 437.2315 | AlogP: 2.74 | #Rotatable Bonds: 9 |
| Polar Surface Area: 121.52 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.60 | CX Basic pKa: 10.22 | CX LogP: 0.64 | CX LogD: 0.64 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.48 | Np Likeness Score: -0.72 |
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):