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(S)-3-methoxy-N-((R)-1-((S)-3-(4-methoxyphenyl)-1-((S)-1-((R)-2-methyloxiran-2-yl)-1-oxo-3-phenylpropan-2-ylamino)-1-oxopropan-2-ylamino)-1-oxopropan-2-yl)pyrrolidine-1-carboxamide

ID: ALA4870115

Chembl Id: CHEMBL4870115

PubChem CID: 164624276

Max Phase: Preclinical

Molecular Formula: C31H40N4O7

Molecular Weight: 580.68

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(C[C@H](NC(=O)[C@@H](C)NC(=O)N2CC[C@H](OC)C2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[C@@]2(C)CO2)cc1

Standard InChI:  InChI=1S/C31H40N4O7/c1-20(32-30(39)35-15-14-24(18-35)41-4)28(37)34-26(17-22-10-12-23(40-3)13-11-22)29(38)33-25(27(36)31(2)19-42-31)16-21-8-6-5-7-9-21/h5-13,20,24-26H,14-19H2,1-4H3,(H,32,39)(H,33,38)(H,34,37)/t20-,24+,25+,26+,31-/m1/s1

Standard InChI Key:  AWOSHOXWJZWZLO-KVUQKWMSSA-N

Alternative Forms

  1. Parent:

    ALA4870115

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Associated Targets(Human)

PSMB8 Tclin Proteasome subunit beta type-8 (743 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PSMB5 Tclin Proteasome Macropain subunit MB1 (2451 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PSMA1 Tclin Proteasome subunit alpha type-1 (6 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PSMB9 Tchem Proteasome subunit beta type-9 (308 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PSMB4 Tbio Proteasome subunit beta type-4 (8 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PSMB10 Tchem Proteasome subunit beta type-10 (258 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
RPMI-8226 (44974 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
MM1.S (1111 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Calculated Properties

Molecular Weight: 580.68Molecular Weight (Monoisotopic): 580.2897AlogP: 1.63#Rotatable Bonds: 13
Polar Surface Area: 138.60Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: 1HBA (Lipinski): 11HBD (Lipinski): 3#RO5 Violations (Lipinski): 2
CX Acidic pKa: 12.09CX Basic pKa: CX LogP: 1.97CX LogD: 1.97
Aromatic Rings: 2Heavy Atoms: 42QED Weighted: 0.31Np Likeness Score: -0.24

References

1. Li X, Hong D, Zhang M, Xu L, Zhou Y, Li J, Liu T..  (2021)  Development of peptide epoxyketones as selective immunoproteasome inhibitors.,  221  [PMID:34087498] [10.1016/j.ejmech.2021.113556]

Source