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ID: ALA5218506
Max Phase: Preclinical
Molecular Formula: C13H11ClN4O6S
Molecular Weight: 386.77
Associated Items:
Representations
Canonical SMILES: O=C(O)CNC(=O)c1cnc(NS(=O)(=O)c2ccc(Cl)cc2)nc1O
Standard InChI: InChI=1S/C13H11ClN4O6S/c14-7-1-3-8(4-2-7)25(23,24)18-13-16-5-9(12(22)17-13)11(21)15-6-10(19)20/h1-5H,6H2,(H,15,21)(H,19,20)(H2,16,17,18,22)
Standard InChI Key: AMSQEBCAQWKJNH-UHFFFAOYSA-N
Associated Targets(Human)
EGLN1 Tclin Egl nine homolog 1 (1702 Activities)
Hep 3B2 (2332 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 |
|---|
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: 386.77 | Molecular Weight (Monoisotopic): 386.0088 | AlogP: 0.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 158.58 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.33 | CX Basic pKa: | CX LogP: 1.31 | CX LogD: -2.73 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.56 | Np Likeness Score: -1.68 |
References
| 1. Zhi S, Cai J, Wang H, Tan C, Yang Z, Dai L, Zhang T, Wang H, Li D.. (2022) Synthesis and biological evaluation of (4-hydroxy-2-(substitued sulfonamido)pyrimidine-5-carbonyl)glycines as oral erythropoietin secretagogues., 76 [PMID:36174835] [10.1016/j.bmcl.2022.129007] |
Source
Source(1):