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

ID: ALA3934622

Chembl Id: CHEMBL3934622

PubChem CID: 134138223

Max Phase: Preclinical

Molecular Formula: C21H27N5O6

Molecular Weight: 445.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccccc1NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]1CCC(=O)N1

Standard InChI:  InChI=1S/C21H27N5O6/c1-32-16-7-3-2-5-12(16)24-20(30)15-6-4-10-26(15)21(31)14(11-17(22)27)25-19(29)13-8-9-18(28)23-13/h2-3,5,7,13-15H,4,6,8-11H2,1H3,(H2,22,27)(H,23,28)(H,24,30)(H,25,29)/t13-,14-,15-/m0/s1

Standard InChI Key:  QCXUHURDSDCKME-KKUMJFAQSA-N

Alternative Forms

1. Parent:

   

   ALA3934622

   ---

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: -0.74

#Rotatable Bonds: 8

Polar Surface Area: 159.93

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.02

CX Basic pKa: ┄

CX LogP: -1.86

CX LogD: -1.86

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.75

References

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

Source

Source(1):

• Patent Bioactivity Data