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ID: ALA5204354
Max Phase: Preclinical
Molecular Formula: C25H21F4N5O3
Molecular Weight: 515.47
Associated Items:
Representations
Canonical SMILES: COc1ccnc(CNC(=O)c2cn(Cc3ccc(Cn4ccccc4=O)cc3)nc2C(F)(F)F)c1F
Standard InChI: InChI=1S/C25H21F4N5O3/c1-37-20-9-10-30-19(22(20)26)12-31-24(36)18-15-34(32-23(18)25(27,28)29)14-17-7-5-16(6-8-17)13-33-11-3-2-4-21(33)35/h2-11,15H,12-14H2,1H3,(H,31,36)
Standard InChI Key: NKTBXDIJVDKJRR-UHFFFAOYSA-N
Associated Targets(Human)
KLKB1 Tclin Plasma kallikrein (2047 Activities)
KCNH2 Tclin HERG (29587 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2B6 Tchem Cytochrome P450 2B6 (1338 Activities)
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CYP2C8 Tchem Cytochrome P450 2C8 (1492 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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KLK1 Tchem Kallikrein 1 (594 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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PRSS1 Tclin Trypsin (2137 Activities)
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PLG Tclin Plasminogen (2339 Activities)
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F2 Tclin Thrombin (11687 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: 515.47 | Molecular Weight (Monoisotopic): 515.1581 | AlogP: 3.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 91.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.33 | CX Basic pKa: 3.31 | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.36 | Np Likeness Score: -1.54 |
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):