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(2E,5E)-5-((1H-indol-3-yl)methylene)-2-(4-bromophenylimino)thiazolidin-4-one
ID: ALA3310472
Chembl Id: CHEMBL3310472
PubChem CID: 136161993
Max Phase: Preclinical
Molecular Formula: C18H12BrN3OS
Molecular Weight: 398.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: O=C1N/C(=N\c2ccc(Br)cc2)S/C1=C/c1c[nH]c2ccccc12
Standard InChI: InChI=1S/C18H12BrN3OS/c19-12-5-7-13(8-6-12)21-18-22-17(23)16(24-18)9-11-10-20-15-4-2-1-3-14(11)15/h1-10,20H,(H,21,22,23)/b16-9+
Standard InChI Key: RZLAHKGXKLDVKF-CXUHLZMHSA-N
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | 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: 398.29 | Molecular Weight (Monoisotopic): 396.9884 | AlogP: 4.82 | #Rotatable Bonds: 2 |
Polar Surface Area: 57.25 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
#RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: 10.85 | CX Basic pKa: 3.47 | CX LogP: 4.78 | CX LogD: 4.78 |
Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.61 | Np Likeness Score: -1.35 |
References
1. Perdih A, Hrast M, Barreteau H, Gobec S, Wolber G, Solmajer T.. (2014) Benzene-1,3-dicarboxylic acid 2,5-dimethylpyrrole derivatives as multiple inhibitors of bacterial Mur ligases (MurC-MurF)., 22 (15): [PMID:24953950] [10.1016/j.bmc.2014.05.058] |