benzyl(S)-6-((S)-1-((S)-2-((tert-butyldimethylsilyloxy)methyl)oxiran-2-yl)-4-methyl-1-oxopentan-2-ylamino)-5-heptanamido-6-oxohexylcarbamate

ID: ALA1945288

Chembl Id: CHEMBL1945288

PubChem CID: 57400208

Max Phase: Preclinical

Molecular Formula: C36H61N3O7Si

Molecular Weight: 675.98

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCCCCC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)[C@@]1(CO[Si](C)(C)C(C)(C)C)CO1

Standard InChI:  InChI=1S/C36H61N3O7Si/c1-9-10-11-15-21-31(40)38-29(20-16-17-22-37-34(43)44-24-28-18-13-12-14-19-28)33(42)39-30(23-27(2)3)32(41)36(25-45-36)26-46-47(7,8)35(4,5)6/h12-14,18-19,27,29-30H,9-11,15-17,20-26H2,1-8H3,(H,37,43)(H,38,40)(H,39,42)/t29-,30-,36-/m0/s1

Standard InChI Key:  NQQSROMDMOOYIC-ABCZBHHISA-N

Associated Targets(Human)

PSMB9 Tchem Proteasome subunit beta type-9 (308 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PSMB5 Tclin Proteasome Macropain subunit MB1 (2451 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PSMB6 Tbio Proteasome subunit beta type-6 (8 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PSMB8 Tclin Proteasome subunit beta type-8 (743 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Psmb9 Proteasome subunit beta type-9 (16 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Psmb8 Proteasome subunit beta type-8 (19 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Psmb6 Proteasome subunit beta type-6 (1 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Psmb5 Proteasome subunit beta type-5 (29 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 675.98Molecular Weight (Monoisotopic): 675.4279AlogP: #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. Carmony KC, Lee DM, Wu Y, Lee NR, Wehenkel M, Lee J, Lei B, Zhan CG, Kim KB..  (2012)  A bright approach to the immunoproteasome: development of LMP2/β1i-specific imaging probes.,  20  (2): [PMID:21741845] [10.1016/j.bmc.2011.06.039]

Source