(S)-N-(5-chloro-2-methoxyphenyl)-1-((S)-1-((S)-5-oxopyrrolidine-2-carbonyl)pyrrolidine-2-carbonyl)pyrrolidine-2-carboxamide

ID: ALA3929592

Chembl Id: CHEMBL3929592

PubChem CID: 134138444

Max Phase: Preclinical

Molecular Formula: C22H27ClN4O5

Molecular Weight: 462.93

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(Cl)cc1NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1

Standard InChI:  InChI=1S/C22H27ClN4O5/c1-32-18-8-6-13(23)12-15(18)25-20(29)16-4-2-10-26(16)22(31)17-5-3-11-27(17)21(30)14-7-9-19(28)24-14/h6,8,12,14,16-17H,2-5,7,9-11H2,1H3,(H,24,28)(H,25,29)/t14-,16-,17-/m0/s1

Standard InChI Key:  LRLQGXMZASMZBM-XIRDDKMYSA-N

Alternative Forms

1. Parent:

   

   ALA3929592

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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: 462.93

Molecular Weight (Monoisotopic): 462.1670

AlogP: 1.55

#Rotatable Bonds: 5

Polar Surface Area: 108.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.12

CX Basic pKa: ┄

CX LogP: 0.46

CX LogD: 0.46

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.69

Np Likeness Score: -1.08

References

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

Source

Source(1):

• Patent Bioactivity Data