N-((S)-3-(5-bromo-1-methyl-1H-imidazol-4-yl)-1-((S)-2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl)pyrazine-2-carboxamide

ID: ALA3601785

Chembl Id: CHEMBL3601785

PubChem CID: 122185157

Max Phase: Preclinical

Molecular Formula: C17H20BrN7O3

Molecular Weight: 450.30

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1cnc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c1Br

Standard InChI:  InChI=1S/C17H20BrN7O3/c1-24-9-22-10(14(24)18)7-11(23-16(27)12-8-20-4-5-21-12)17(28)25-6-2-3-13(25)15(19)26/h4-5,8-9,11,13H,2-3,6-7H2,1H3,(H2,19,26)(H,23,27)/t11-,13-/m0/s1

Standard InChI Key:  JZEDEIDXZNCULP-AAEUAGOBSA-N

Alternative Forms

  1. Parent:

    ALA3601785

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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: Small moleculeTopical: 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: 450.30Molecular Weight (Monoisotopic): 449.0811AlogP: -0.21#Rotatable Bonds: 6
Polar Surface Area: 136.10Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.54CX Basic pKa: 5.09CX LogP: -1.77CX LogD: -1.77
Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.63Np Likeness Score: -0.90

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