L-pGlu-L-His(2,5-diiodo-1-methyl)-L-ProNH2

ID: ALA3780633

Chembl Id: CHEMBL3780633

PubChem CID: 127032878

Max Phase: Preclinical

Molecular Formula: C17H22I2N6O4

Molecular Weight: 628.21

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1c(I)nc(C[C@H](NC(=O)[C@@H]2CCC(=O)N2)C(=O)N2CCC[C@H]2C(N)=O)c1I

Standard InChI:  InChI=1S/C17H22I2N6O4/c1-24-13(18)9(23-17(24)19)7-10(22-15(28)8-4-5-12(26)21-8)16(29)25-6-2-3-11(25)14(20)27/h8,10-11H,2-7H2,1H3,(H2,20,27)(H,21,26)(H,22,28)/t8-,10-,11-/m0/s1

Standard InChI Key:  MNYJRTHLXBWSPD-LSJOCFKGSA-N

Alternative Forms

  1. Parent:

    ALA3780633

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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
Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trhde Thyrotropin-releasing hormone-degrading ectoenzyme (4 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: 628.21Molecular Weight (Monoisotopic): 627.9792AlogP: -0.59#Rotatable Bonds: 6
Polar Surface Area: 139.42Molecular Species: NEUTRALHBA: 6HBD: 3
#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): 1
CX Acidic pKa: 10.53CX Basic pKa: 3.07CX LogP: -0.36CX LogD: -0.36
Aromatic Rings: 1Heavy Atoms: 29QED Weighted: 0.36Np Likeness Score: -0.43

References

1. Meena CL, Thakur A, Nandekar PP, Sharma SS, Sangamwar AT, Jain R..  (2016)  Synthesis and biology of ring-modified l-Histidine containing thyrotropin-releasing hormone (TRH) analogues.,  111  [PMID:26854379] [10.1016/j.ejmech.2016.01.038]

Source