(S)-N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-1-oxo-3-(2-propyl-1H-imidazol-4-yl)propan-2-yl)piperidine-2-carboxamide

ID: ALA3600449

Chembl Id: CHEMBL3600449

PubChem CID: 122184249

Max Phase: Preclinical

Molecular Formula: C20H32N6O3

Molecular Weight: 404.52

Molecule Type: Protein

Associated Items:

Names and Identifiers

Canonical SMILES:  CCCc1nc(C[C@H](NC(=O)[C@H]2CCCCN2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1

Standard InChI:  InChI=1S/C20H32N6O3/c1-2-6-17-23-12-13(24-17)11-15(25-19(28)14-7-3-4-9-22-14)20(29)26-10-5-8-16(26)18(21)27/h12,14-16,22H,2-11H2,1H3,(H2,21,27)(H,23,24)(H,25,28)/t14-,15+,16+/m1/s1

Standard InChI Key:  YXHCUIOHWCJISX-PMPSAXMXSA-N

Alternative Forms

  1. Parent:

    ALA3600449

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Associated Targets(non-human)

TRH-R2 Thyrotropin-releasing hormone receptor 2 (85 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trhr Thyrotropin-releasing hormone receptor (139 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Mus musculus (284745 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: ProteinTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 404.52Molecular Weight (Monoisotopic): 404.2536AlogP: 0.01#Rotatable Bonds: 8
Polar Surface Area: 133.21Molecular Species: BASEHBA: 5HBD: 4
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 12.40CX Basic pKa: 8.57CX LogP: -0.42CX LogD: -1.75
Aromatic Rings: 1Heavy Atoms: 29QED Weighted: 0.48Np Likeness Score: -0.58

References

1. Meena CL, Thakur A, Nandekar PP, Sangamwar AT, Sharma SS, Jain R..  (2015)  Synthesis of CNS active thyrotropin-releasing hormone (TRH)-like peptides: Biological evaluation and effect on cognitive impairment induced by cerebral ischemia in mice.,  23  (17): [PMID:26216015] [10.1016/j.bmc.2015.07.022]

Source