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

ID: ALA3980061

Chembl Id: CHEMBL3980061

PubChem CID: 134152849

Max Phase: Preclinical

Molecular Formula: C20H25N5O6

Molecular Weight: 431.45

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)Nc1ccccc1O

Standard InChI:  InChI=1S/C20H25N5O6/c21-16(27)10-13(24-18(29)12-7-8-17(28)22-12)20(31)25-9-3-5-14(25)19(30)23-11-4-1-2-6-15(11)26/h1-2,4,6,12-14,26H,3,5,7-10H2,(H2,21,27)(H,22,28)(H,23,30)(H,24,29)/t12-,13-,14-/m0/s1

Standard InChI Key:  XCHOCNPMXULWLY-IHRRRGAJSA-N

Alternative Forms

1. Parent:

   

   ALA3980061

   ---

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: 431.45

Molecular Weight (Monoisotopic): 431.1805

AlogP: -1.04

#Rotatable Bonds: 7

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: 8.77

CX Basic pKa: ┄

CX LogP: -2.01

CX LogD: -2.03

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.35

Np Likeness Score: -0.60

References

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

Source

Source(1):

• Patent Bioactivity Data