| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5175689
Max Phase: Preclinical
Molecular Formula: C19H19N5O
Molecular Weight: 333.40
Associated Items:
Representations
Canonical SMILES: N=C(N)c1ccc(CNC(=O)c2cnn(Cc3ccccc3)c2)cc1
Standard InChI: InChI=1S/C19H19N5O/c20-18(21)16-8-6-14(7-9-16)10-22-19(25)17-11-23-24(13-17)12-15-4-2-1-3-5-15/h1-9,11,13H,10,12H2,(H3,20,21)(H,22,25)
Standard InChI Key: SAVNTVHVERKVOD-UHFFFAOYSA-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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F10 Tclin Coagulation factor X (9693 Activities)
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F11 Tchem Coagulation factor XI (1733 Activities)
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F12 Tchem Coagulation factor XII (1450 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: 333.40 | Molecular Weight (Monoisotopic): 333.1590 | AlogP: 2.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.79 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.33 | CX Basic pKa: 11.48 | CX LogP: 1.72 | CX LogD: -0.56 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -1.57 |
References
| 1. Davie RL, Edwards HJ, Evans DM, Hodgson ST, Stocks MJ, Smith AJ, Rushbrooke LJ, Pethen SJ, Roe MB, Clark DE, McEwan PA, Hampton SL.. (2022) Sebetralstat (KVD900): A Potent and Selective Small Molecule Plasma Kallikrein Inhibitor Featuring a Novel P1 Group as a Potential Oral On-Demand Treatment for Hereditary Angioedema., 65 (20.0): [PMID:36251573] [10.1021/acs.jmedchem.2c00921] |
| 2. 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):