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(S)-N4-tert-butyl-N1-(2-(2-chlorobenzamido)ethyl)-2-(4-methylphenylsulfonamido)succinamide ID: ALA4555610
Chembl Id: CHEMBL4555610
PubChem CID: 155556856
Max Phase: Preclinical
Molecular Formula: C24H31ClN4O5S
Molecular Weight: 523.06
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)NC(C)(C)C)C(=O)NCCNC(=O)c2ccccc2Cl)cc1
Standard InChI: InChI=1S/C24H31ClN4O5S/c1-16-9-11-17(12-10-16)35(33,34)29-20(15-21(30)28-24(2,3)4)23(32)27-14-13-26-22(31)18-7-5-6-8-19(18)25/h5-12,20,29H,13-15H2,1-4H3,(H,26,31)(H,27,32)(H,28,30)/t20-/m0/s1
Standard InChI Key: JHHQIPLWPQUTDO-FQEVSTJZSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: 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: 523.06Molecular Weight (Monoisotopic): 522.1704AlogP: 2.15#Rotatable Bonds: 10Polar Surface Area: 133.47Molecular Species: NEUTRALHBA: 5HBD: 4#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): 1CX Acidic pKa: 10.36CX Basic pKa: ┄CX LogP: 2.09CX LogD: 2.09Aromatic Rings: 2Heavy Atoms: 35QED Weighted: 0.35Np Likeness Score: -1.47
References 1. Zhan W, Visone J, Ouellette T, Harris JC, Wang R, Zhang H, Singh PK, Ginn J, Sukenick G, Wong TT, Okoro JI, Scales RM, Tumwebaze PK, Rosenthal PJ, Kafsack BFC, Cooper RA, Meinke PT, Kirkman LA, Lin G.. (2019) Improvement of Asparagine Ethylenediamines as Anti-malarial Plasmodium -Selective Proteasome Inhibitors., 62 (13): [PMID:31177777 ] [10.1021/acs.jmedchem.9b00363 ]