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2-amino-5-((1-((carboxymethyl)amino)-1-oxo-3-((((5-phenyl-1-(4-sulfamoylphenyl)-1H-pyrazol-3-yl)methyl)selanyl)thio)propan-2-yl)amino)-5-oxopentanoic acid ID: ALA5283957
Chembl Id: CHEMBL5283957
Max Phase: Preclinical
Molecular Formula: C26H30N6O8S2Se
Molecular Weight: 697.65
Associated Items:
Names and Identifiers Canonical SMILES: NC(CCC(=O)NC(CS[Se]Cc1cc(-c2ccccc2)n(-c2ccc(S(N)(=O)=O)cc2)n1)C(=O)NCC(=O)O)C(=O)O
Standard InChI: InChI=1S/C26H30N6O8S2Se/c27-20(26(37)38)10-11-23(33)30-21(25(36)29-13-24(34)35)14-41-43-15-17-12-22(16-4-2-1-3-5-16)32(31-17)18-6-8-19(9-7-18)42(28,39)40/h1-9,12,20-21H,10-11,13-15,27H2,(H,29,36)(H,30,33)(H,34,35)(H,37,38)(H2,28,39,40)
Standard InChI Key: XFXHQMFXTQXSJC-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 697.65Molecular Weight (Monoisotopic): 698.0732AlogP: ┄#Rotatable Bonds: ┄Polar Surface Area: ┄Molecular Species: ┄HBA: ┄HBD: ┄#RO5 Violations: ┄HBA (Lipinski): ┄HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: ┄CX LogP: ┄CX LogD: ┄Aromatic Rings: ┄Heavy Atoms: ┄QED Weighted: ┄Np Likeness Score: ┄
References 1. Chuai H, Zhang SQ, Bai H, Li J, Wang Y, Sun J, Wen E, Zhang J, Xin M.. (2021) Small molecule selenium-containing compounds: Recent development and therapeutic applications., 223 [PMID:34217061 ] [10.1016/j.ejmech.2021.113621 ]