| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4747035
Max Phase: Preclinical
Molecular Formula: C16H22ClN3O4S
Molecular Weight: 387.89
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O
Standard InChI: InChI=1S/C16H22ClN3O4S/c1-4-5-6-12-15(22)20-16(19-12)18-11-8-7-10(17)14(13(11)21)25(23,24)9(2)3/h7-9,12,21H,4-6H2,1-3H3,(H2,18,19,20,22)
Standard InChI Key: TUBKLVCANLXURD-UHFFFAOYSA-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: 387.89 | Molecular Weight (Monoisotopic): 387.1020 | AlogP: 2.68 | #Rotatable Bonds: 6 |
| 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: 3.90 | CX LogP: 3.31 | CX LogD: 2.23 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.65 | Np Likeness Score: -0.71 |
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):