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(S)-2-((4-chloro-2-hydroxy-3-(isopropylsulfonyl)phenyl)amino)-5-methyl-1,5-dihydro-4H-imidazol-4-one
ID: ALA4762597
Chembl Id: CHEMBL4762597
PubChem CID: 162660441
Max Phase: Preclinical
Molecular Formula: C13H16ClN3O4S
Molecular Weight: 345.81
Molecule Type: Unknown
Associated Items:
Names and Identifiers
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-/m0/s1
Standard InChI Key: MBRIZVKVPRBXJV-ZETCQYMHSA-N
Associated Targets(Human)
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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Calculated Properties
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 |
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] |