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Tert-butyl 4-hydroxy-1-(6-methylbenzo[d]thiazol-2-yl)-5-oxo-2-phenyl-2,5-dihydro-1H-pyrrole-3-carboxylate
ID: ALA5220090
Chembl Id: CHEMBL5220090
PubChem CID: 168298239
Max Phase: Preclinical
Molecular Formula: C23H22N2O4S
Molecular Weight: 422.51
Associated Items:
Names and Identifiers
Canonical SMILES: Cc1ccc2nc(N3C(=O)C(O)=C(C(=O)OC(C)(C)C)C3c3ccccc3)sc2c1
Standard InChI: InChI=1S/C23H22N2O4S/c1-13-10-11-15-16(12-13)30-22(24-15)25-18(14-8-6-5-7-9-14)17(19(26)20(25)27)21(28)29-23(2,3)4/h5-12,18,26H,1-4H3
Standard InChI Key: YMUQJFJJVWHEBP-UHFFFAOYSA-N
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: | 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: 422.51 | Molecular Weight (Monoisotopic): 422.1300 | AlogP: 4.85 | #Rotatable Bonds: 3 |
Polar Surface Area: 79.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 7.91 | CX Basic pKa: ┄ | CX LogP: 4.93 | CX LogD: 4.81 |
Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.61 | Np Likeness Score: -1.51 |
References
1. Fathalla RK, Fröhner W, Bader CD, Fischer PD, Dahlem C, Chatterjee D, Mathea S, Kiemer AK, Arthanari H, Müller R, Abdel-Halim M, Ducho C, Engel M.. (2022) Identification and Biochemical Characterization of Pyrrolidinediones as Novel Inhibitors of the Bacterial Enzyme MurA., 65 (21.0): [PMID:36269107] [10.1021/acs.jmedchem.2c01275] |