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N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(1-ethyl-2,5-diiodo-1H-imidazol-4-yl)-1-oxopropan-2-yl)pyrazine-2-carboxamide ID: ALA3601786
Chembl Id: CHEMBL3601786
PubChem CID: 122185158
Max Phase: Preclinical
Molecular Formula: C18H21I2N7O3
Molecular Weight: 637.22
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCn1c(I)nc(C[C@H](NC(=O)c2cnccn2)C(=O)N2CCC[C@H]2C(N)=O)c1I
Standard InChI: InChI=1S/C18H21I2N7O3/c1-2-26-14(19)10(25-18(26)20)8-11(24-16(29)12-9-22-5-6-23-12)17(30)27-7-3-4-13(27)15(21)28/h5-6,9,11,13H,2-4,7-8H2,1H3,(H2,21,28)(H,24,29)/t11-,13-/m0/s1
Standard InChI Key: DGXZNFJLWJRJCR-AAEUAGOBSA-N
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 637.22Molecular Weight (Monoisotopic): 636.9795AlogP: 0.72#Rotatable Bonds: 7Polar Surface Area: 136.10Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: 1HBA (Lipinski): 10HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 13.52CX Basic pKa: 3.04CX LogP: 0.31CX LogD: 0.31Aromatic Rings: 2Heavy Atoms: 30QED Weighted: 0.43Np Likeness Score: -1.00
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 ]