(S)-N-((S)-4-amino-1,4-dioxo-1-((S)-2-(5,6,7,8-tetrahydronaphthalene-1-carbonylcarbamoyl)pyrrolidin-1-yl)butan-2-yl)-5-oxopyrrolidine-2-carboxamide

ID: ALA3921638

Chembl Id: CHEMBL3921638

PubChem CID: 134139812

Max Phase: Preclinical

Molecular Formula: C25H31N5O6

Molecular Weight: 497.55

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)NC(=O)c1cccc2c1CCCC2

Standard InChI:  InChI=1S/C25H31N5O6/c26-20(31)13-18(28-23(34)17-10-11-21(32)27-17)25(36)30-12-4-9-19(30)24(35)29-22(33)16-8-3-6-14-5-1-2-7-15(14)16/h3,6,8,17-19H,1-2,4-5,7,9-13H2,(H2,26,31)(H,27,32)(H,28,34)(H,29,33,35)/t17-,18-,19-/m0/s1

Standard InChI Key:  RBTUHOLHVPXABY-FHWLQOOXSA-N

Alternative Forms

1. Parent:

   

   ALA3921638

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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: 497.55

Molecular Weight (Monoisotopic): 497.2274

AlogP: -0.55

#Rotatable Bonds: 7

Polar Surface Area: 167.77

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 11

HBD (Lipinski): 5

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 7.66

CX Basic pKa: ┄

CX LogP: -0.65

CX LogD: -0.84

Aromatic Rings: 1

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -0.46

References

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

Source

Source(1):

• Patent Bioactivity Data