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

ID: ALA3968057

Chembl Id: CHEMBL3968057

PubChem CID: 134150809

Max Phase: Preclinical

Molecular Formula: C21H27N5O6

Molecular Weight: 445.48

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)Nc1ccccc1CO

Standard InChI:  InChI=1S/C21H27N5O6/c22-17(28)10-15(25-19(30)14-7-8-18(29)23-14)21(32)26-9-3-6-16(26)20(31)24-13-5-2-1-4-12(13)11-27/h1-2,4-5,14-16,27H,3,6-11H2,(H2,22,28)(H,23,29)(H,24,31)(H,25,30)/t14-,15-,16-/m0/s1

Standard InChI Key:  BMTPHTPXROSFHJ-JYJNAYRXSA-N

Alternative Forms

1. Parent:

   

   ALA3968057

   ---

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: 445.48

Molecular Weight (Monoisotopic): 445.1961

AlogP: -1.25

#Rotatable Bonds: 8

Polar Surface Area: 170.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 5

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.10

CX Basic pKa: ┄

CX LogP: -2.47

CX LogD: -2.47

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.33

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