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ID: ALA4871587
Max Phase: Preclinical
Molecular Formula: C19H16N8
Molecular Weight: 356.39
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Nc1cc(Cc2ccn(Cc3ccc4cnccc4c3)n2)c2nn[nH]c2n1
Standard InChI: InChI=1S/C19H16N8/c20-17-9-15(18-19(22-17)24-26-23-18)8-16-4-6-27(25-16)11-12-1-2-14-10-21-5-3-13(14)7-12/h1-7,9-10H,8,11H2,(H3,20,22,23,24,26)
Standard InChI Key: CZGWITFLYJDMJH-UHFFFAOYSA-N
Associated Targets(Human)
Myeloperoxidase 1002 Activities
Thyroid peroxidase 64 Activities
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Cytochrome P450 3A4 53859 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: 356.39 | Molecular Weight (Monoisotopic): 356.1498 | AlogP: 2.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 111.19 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.51 | CX Basic pKa: 5.33 | CX LogP: 2.11 | CX LogD: 1.92 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.51 | Np Likeness Score: -1.17 |
References
| 1. Hu CH, Neissel Valente MW, Halpern OS, Jusuf S, Khan JA, Locke GA, Duke GJ, Liu X, Duclos FJ, Wexler RR, Kick EK, Smallheer JM.. (2021) Small molecule and macrocyclic pyrazole derived inhibitors of myeloperoxidase (MPO)., 42 [PMID:33811992] [10.1016/j.bmcl.2021.128010] |
Source
Source(1):