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(E)-N-(2-(cyclohexylamino)-2-oxo-1-(p-tolyl)ethyl)-4-oxo-N-propyl-4-(p-tolyl)but-2-enamide

ID: ALA4460514

PubChem CID: 155527965

Max Phase: Preclinical

Molecular Formula: C29H36N2O3

Molecular Weight: 460.62

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  CCCN(C(=O)/C=C/C(=O)c1ccc(C)cc1)C(C(=O)NC1CCCCC1)c1ccc(C)cc1

Standard InChI:  InChI=1S/C29H36N2O3/c1-4-20-31(27(33)19-18-26(32)23-14-10-21(2)11-15-23)28(24-16-12-22(3)13-17-24)29(34)30-25-8-6-5-7-9-25/h10-19,25,28H,4-9,20H2,1-3H3,(H,30,34)/b19-18+

Standard InChI Key:  WSLBLIIKNTWBOH-VHEBQXMUSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4460514

    ---

Associated Targets(Human)

TXNRD1 Tclin Thioredoxin reductase 1 (99 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 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: 460.62Molecular Weight (Monoisotopic): 460.2726AlogP: 5.47#Rotatable Bonds: 9
Polar Surface Area: 66.48Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 5.89CX LogD: 5.89
Aromatic Rings: 2Heavy Atoms: 34QED Weighted: 0.40Np Likeness Score: -1.06

References

1. Jovanović M, Zhukovsky D, Podolski-Renić A, Domračeva I, Žalubovskis R, Senćanski M, Glišić S, Sharoyko V, Tennikova T, Dar'in D, Pešić M, Krasavin M..  (2019)  Novel electrophilic amides amenable by the Ugi reaction perturb thioredoxin system via thioredoxin reductase 1 (TrxR1) inhibition: Identification of DVD-445 as a new lead compound for anticancer therapy.,  181  [PMID:31400708] [10.1016/j.ejmech.2019.111580]

Source