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(2S)-N-((2S)-4-amino-1,4-dioxo-1-((2S)-2-(1,2,3,4-tetrahydronaphthalene-1-carbonylcarbamoyl)pyrrolidin-1-yl)butan-2-yl)-5-oxopyrrolidine-2-carboxamide

ID: ALA3913209

PubChem CID: 134143417

Max Phase: Preclinical

Molecular Formula: C25H31N5O6

Molecular Weight: 497.55

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  NC(=O)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NC(=O)C1CCCc2ccccc21

Standard InChI:  InChI=1S/C25H31N5O6/c26-20(31)13-18(28-23(34)17-10-11-21(32)27-17)25(36)30-12-4-9-19(30)24(35)29-22(33)16-8-3-6-14-5-1-2-7-15(14)16/h1-2,5,7,16-19H,3-4,6,8-13H2,(H2,26,31)(H,27,32)(H,28,34)(H,29,33,35)/t16?,17-,18-,19-/m0/s1

Standard InChI Key:  PELWBOXTPXXOKO-JGINJTNGSA-N

Molfile:  

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M  END

Alternative Forms

  1. Parent:

    ALA3913209

    ---

Associated Targets(non-human)

TRHDE Thyrotropin releasing hormone degrading enzyme (95 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

Calculated Properties

Molecular Weight: 497.55Molecular Weight (Monoisotopic): 497.2274AlogP: -0.62#Rotatable Bonds: 7
Polar Surface Area: 167.77Molecular Species: NEUTRALHBA: 6HBD: 4
#RO5 Violations: HBA (Lipinski): 11HBD (Lipinski): 5#RO5 Violations (Lipinski): 1
CX Acidic pKa: 11.00CX Basic pKa: CX LogP: -1.09CX LogD: -1.09
Aromatic Rings: 1Heavy Atoms: 36QED Weighted: 0.37Np Likeness Score: -0.43

References

1.  (2010)  TRH-like peptide derivatives as inhibitors of the TRH-degrading ectoenzyme, 
2.  (2010)  TRH-like peptide derivatives as inhibitors of the TRH-degrading ectoenzyme, 

Source