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(S)-N4-tert-butyl-N1-(2-(3-isopropylbenzamido)ethyl)-2-(4-methylphenylsulfonamido)succinamide ID: ALA4537720
Chembl Id: CHEMBL4537720
PubChem CID: 155548324
Max Phase: Preclinical
Molecular Formula: C27H38N4O5S
Molecular Weight: 530.69
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)c2cccc(C(C)C)c2)cc1
Standard InChI: InChI=1S/C27H38N4O5S/c1-18(2)20-8-7-9-21(16-20)25(33)28-14-15-29-26(34)23(17-24(32)30-27(4,5)6)31-37(35,36)22-12-10-19(3)11-13-22/h7-13,16,18,23,31H,14-15,17H2,1-6H3,(H,28,33)(H,29,34)(H,30,32)/t23-/m0/s1
Standard InChI Key: XUEKNKSFBFWPFA-QHCPKHFHSA-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: 530.69Molecular Weight (Monoisotopic): 530.2563AlogP: 2.62#Rotatable Bonds: 11Polar 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: 2.73CX LogD: 2.73Aromatic Rings: 2Heavy Atoms: 37QED Weighted: 0.33Np Likeness Score: -1.19
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 ]