| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5290183
Max Phase: Preclinical
Molecular Formula: C22H34N4O4
Molecular Weight: 418.54
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(NC(=O)[C@H](CCCCN)NC(=O)C2CCC(CN)CC2)cc1
Standard InChI: InChI=1S/C22H34N4O4/c1-30-22(29)17-9-11-18(12-10-17)25-21(28)19(4-2-3-13-23)26-20(27)16-7-5-15(14-24)6-8-16/h9-12,15-16,19H,2-8,13-14,23-24H2,1H3,(H,25,28)(H,26,27)/t15?,16-,19-/m0/s1
Standard InChI Key: ZSGBVMOYYGWZOY-RRSHCKCTSA-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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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 |
|---|
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: 418.54 | Molecular Weight (Monoisotopic): 418.2580 | AlogP: 1.79 | #Rotatable Bonds: 10 |
| Polar Surface Area: 136.54 | Molecular Species: BASE | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.30 | CX Basic pKa: 10.51 | CX LogP: 1.48 | CX LogD: -3.74 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.34 | Np Likeness Score: -0.62 |
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):