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

ID: ALA3954284

Chembl Id: CHEMBL3954284

PubChem CID: 9905902

Max Phase: Preclinical

Molecular Formula: C14H21N5O5

Molecular Weight: 339.35

Molecule Type: Protein

Names and Identifiers

Canonical SMILES:  NC(=O)C[C@H](NC(=O)[C@@H]1CCC(=O)N1)C(=O)N1CCC[C@H]1C(N)=O

Standard InChI:  InChI=1S/C14H21N5O5/c15-10(20)6-8(18-13(23)7-3-4-11(21)17-7)14(24)19-5-1-2-9(19)12(16)22/h7-9H,1-6H2,(H2,15,20)(H2,16,22)(H,17,21)(H,18,23)/t7-,8-,9-/m0/s1

Standard InChI Key:  LLRIQFIHWHSMMB-CIUDSAMLSA-N

Alternative Forms

1. Parent:

   

   ALA3954284

   H-Pyr-Asn-Pro-NH2

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Protein

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 339.35

Molecular Weight (Monoisotopic): 339.1543

AlogP: -2.90

#Rotatable Bonds: 6

Polar Surface Area: 164.69

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 6

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.21

CX Basic pKa: ┄

CX LogP: -3.95

CX LogD: -3.95

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.41

Np Likeness Score: -0.32

References

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

Source

Source(1):

• Patent Bioactivity Data