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ID: ALA4482878
Max Phase: Preclinical
Molecular Formula: C12H10FN5S
Molecular Weight: 275.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1cc(SCc2ccccc2F)c2nn[nH]c2n1
Standard InChI: InChI=1S/C12H10FN5S/c13-8-4-2-1-3-7(8)6-19-9-5-10(14)15-12-11(9)16-18-17-12/h1-5H,6H2,(H3,14,15,16,17,18)
Standard InChI Key: JMLWUWYLBNAXLU-UHFFFAOYSA-N
Associated Targets(Human)
Myeloperoxidase 1002 Activities
Lactoperoxidase 15 Activities
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Thyroid peroxidase 64 Activities
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Eosinophil peroxidase 8 Activities
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Associated Targets(non-human)
Mus musculus 284745 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 275.31 | Molecular Weight (Monoisotopic): 275.0641 | AlogP: 2.37 | #Rotatable Bonds: 3 |
| Polar Surface Area: 80.48 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.84 | CX Basic pKa: 0.86 | CX LogP: 2.61 | CX LogD: 2.48 |
| Aromatic Rings: 3 | Heavy Atoms: 19 | QED Weighted: 0.72 | Np Likeness Score: -1.71 |
References
| 1. Wurtz NR, Viet A, Shaw SA, Dilger A, Valente MN, Khan JA, Jusuf S, Narayanan R, Fernando G, Lo F, Liu X, Locke GA, Kopcho L, Abell LM, Sleph P, Basso M, Zhao L, Wexler RR, Duclos F, Kick EK.. (2018) Potent Triazolopyridine Myeloperoxidase Inhibitors., 9 (12): [PMID:30613322] [10.1021/acsmedchemlett.8b00308] |
Source
Source(1):