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

ID: ALA3911902

Chembl Id: CHEMBL3911902

PubChem CID: 134132926

Max Phase: Preclinical

Molecular Formula: C21H27N5O6

Molecular Weight: 445.48

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)NC(=O)[C@@H]2CCC(=O)N2)cc1

Standard InChI:  InChI=1S/C21H27N5O6/c1-32-13-6-4-12(5-7-13)23-20(30)16-3-2-10-26(16)21(31)15(11-17(22)27)25-19(29)14-8-9-18(28)24-14/h4-7,14-16H,2-3,8-11H2,1H3,(H2,22,27)(H,23,30)(H,24,28)(H,25,29)/t14-,15-,16-/m0/s1

Standard InChI Key:  LYFYWZJPFZFFOP-JYJNAYRXSA-N

Alternative Forms

1. Parent:

   

   ALA3911902

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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: 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: 11.12

CX Basic pKa: ┄

CX LogP: -1.86

CX LogD: -1.86

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.41

Np Likeness Score: -0.69

References

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

Source

Source(1):

• Patent Bioactivity Data