| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5200126
Max Phase: Preclinical
Molecular Formula: C16H17ClN4OS
Molecular Weight: 348.86
Associated Items:
Representations
Canonical SMILES: CN[C@H](C)c1cc(Cl)ccc1Cn1c(=S)[nH]c(=O)c2[nH]ccc21
Standard InChI: InChI=1S/C16H17ClN4OS/c1-9(18-2)12-7-11(17)4-3-10(12)8-21-13-5-6-19-14(13)15(22)20-16(21)23/h3-7,9,18-19H,8H2,1-2H3,(H,20,22,23)/t9-/m1/s1
Standard InChI Key: KMQDMKOHXUMLRM-SECBINFHSA-N
Associated Targets(Human)
Myeloperoxidase 1002 Activities
Thyroid peroxidase 64 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 |
|---|
Properties
| Molecular Weight: 348.86 | Molecular Weight (Monoisotopic): 348.0812 | AlogP: 3.37 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.61 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.39 | CX Basic pKa: 9.23 | CX LogP: 2.80 | CX LogD: 0.98 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.63 | Np Likeness Score: -0.96 |
References
| 1. Inghardt T, Antonsson T, Ericsson C, Hovdal D, Johannesson P, Johansson C, Jurva U, Kajanus J, Kull B, Michaëlsson E, Pettersen A, Sjögren T, Sörensen H, Westerlund K, Lindstedt EL.. (2022) Discovery of AZD4831, a Mechanism-Based Irreversible Inhibitor of Myeloperoxidase, As a Potential Treatment for Heart Failure with Preserved Ejection Fraction., 65 (17.0): [PMID:36005476] [10.1021/acs.jmedchem.1c02141] |
Source
Source(1):