(S)-N-((S)-4-amino-1-((S)-2-(benzoylcarbamoyl)pyrrolidin-1-yl)-1,4-dioxobutan-2-yl)-5-oxopyrrolidine-2-carboxamide

ID: ALA3982251

Chembl Id: CHEMBL3982251

PubChem CID: 134156649

Max Phase: Preclinical

Molecular Formula: C21H27N5O5

Molecular Weight: 429.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NC(=O)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1

Standard InChI:  InChI=1S/C21H27N5O5/c22-17(27)11-15(25-19(29)14-8-9-18(28)24-14)21(31)26-10-4-7-16(26)20(30)23-12-13-5-2-1-3-6-13/h1-3,5-6,14-16H,4,7-12H2,(H2,22,27)(H,23,30)(H,24,28)(H,25,29)/t14-,15-,16-/m0/s1

Standard InChI Key:  QGUJTEBJFAVVCR-JYJNAYRXSA-N

Alternative Forms

1. Parent:

   

   ALA3982251

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 429.48

Molecular Weight (Monoisotopic): 429.2012

AlogP: -1.07

#Rotatable Bonds: 8

Polar Surface Area: 150.70

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 5

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.14

CX Basic pKa: ┄

CX LogP: -2.00

CX LogD: -2.00

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.41

Np Likeness Score: -0.58

References

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

Source

Source(1):

• Patent Bioactivity Data