ID: ALA4786309
Chembl Id: CHEMBL4786309
PubChem CID: 162667020
Max Phase: Preclinical
Molecular Formula: C13H16ClN3O4S
Molecular Weight: 345.81
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)S(=O)(=O)c1c(Cl)ccc(NC2=NC(=O)[C@@H](C)N2)c1O
Standard InChI: InChI=1S/C13H16ClN3O4S/c1-6(2)22(20,21)11-8(14)4-5-9(10(11)18)16-13-15-7(3)12(19)17-13/h4-7,18H,1-3H3,(H2,15,16,17,19)/t7-/m1/s1
Standard InChI Key: MBRIZVKVPRBXJV-SSDOTTSWSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 345.81 | Molecular Weight (Monoisotopic): 345.0550 | AlogP: 1.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 107.86 | Molecular Species: ACID | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.30 | CX Basic pKa: 3.78 | CX LogP: 1.90 | CX LogD: 0.82 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -0.76 |
| 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] |
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