ID: ALA4750465
Chembl Id: CHEMBL4750465
PubChem CID: 162652088
Max Phase: Preclinical
Molecular Formula: C14H18ClN3O4S
Molecular Weight: 359.84
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCC1NC(Nc2ccc(Cl)c(S(=O)(=O)C(C)C)c2O)=NC1=O
Standard InChI: InChI=1S/C14H18ClN3O4S/c1-4-9-13(20)18-14(16-9)17-10-6-5-8(15)12(11(10)19)23(21,22)7(2)3/h5-7,9,19H,4H2,1-3H3,(H2,16,17,18,20)
Standard InChI Key: ARHLCFSVYZUYFK-UHFFFAOYSA-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 |
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| Molecular Weight: 359.84 | Molecular Weight (Monoisotopic): 359.0707 | AlogP: 1.90 | #Rotatable Bonds: 4 |
| 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: 3.84 | CX LogP: 2.42 | CX LogD: 1.34 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -0.83 |
| 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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