| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4746698
Max Phase: Preclinical
Molecular Formula: C15H20ClN3O4S
Molecular Weight: 373.86
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCC[C@H]1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O
Standard InChI: InChI=1S/C15H20ClN3O4S/c1-4-5-11-14(21)19-15(18-11)17-10-7-6-9(16)13(12(10)20)24(22,23)8(2)3/h6-8,11,20H,4-5H2,1-3H3,(H2,17,18,19,21)/t11-/m1/s1
Standard InChI Key: VQIZKWDESWYSIJ-LLVKDONJSA-N
Associated Targets(Human)
CXCR2 Tchem Interleukin-8 receptor B (3491 Activities)
CXCR1 Tchem Interleukin-8 receptor A (2256 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: 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: 373.86 | Molecular Weight (Monoisotopic): 373.0863 | AlogP: 2.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 107.86 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.31 | CX Basic pKa: 3.89 | CX LogP: 2.87 | CX LogD: 1.79 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.68 | Np Likeness Score: -0.81 |
References
| 1. Che J,Wang Z,Shen Z,Zhuang W,Ying H,Hu Y,Hu Y,Xie X,Dong X. (2021) Discovery of 1,5-Dihydro-4H-imidazol-4-one Derivatives as Potent, Selective Antagonists of CXC Chemokine Receptor 2., 12 (5.0): [PMID:34055234] [10.1021/acsmedchemlett.1c00113] |
Source
Source(1):