The store will not work correctly when cookies are disabled.
JavaScript seems to be disabled in your browser. For the best experience on our site, be sure to turn on Javascript in your browser.
3-amino-N-((S)-3-(5-bromo-1H-imidazol-4-yl)-1-((S)-2-carbamoylpyrrolidin-1-yl)-1-oxopropan-2-yl)pyrazine-2-carboxamide ID: ALA3601782
Chembl Id: CHEMBL3601782
PubChem CID: 122185154
Max Phase: Preclinical
Molecular Formula: C16H19BrN8O3
Molecular Weight: 451.29
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1nc[nH]c1Br)NC(=O)c1nccnc1N
Standard InChI: InChI=1S/C16H19BrN8O3/c17-12-8(22-7-23-12)6-9(16(28)25-5-1-2-10(25)14(19)26)24-15(27)11-13(18)21-4-3-20-11/h3-4,7,9-10H,1-2,5-6H2,(H2,18,21)(H2,19,26)(H,22,23)(H,24,27)/t9-,10-/m0/s1
Standard InChI Key: JQKWWZFDAHSXFS-UWVGGRQHSA-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: 451.29Molecular Weight (Monoisotopic): 450.0763AlogP: -0.64#Rotatable Bonds: 6Polar Surface Area: 172.98Molecular Species: NEUTRALHBA: 7HBD: 4#RO5 Violations: ┄HBA (Lipinski): 11HBD (Lipinski): 6#RO5 Violations (Lipinski): 2CX Acidic pKa: 10.81CX Basic pKa: 5.48CX LogP: -1.57CX LogD: -1.58Aromatic Rings: 2Heavy Atoms: 28QED Weighted: 0.45Np Likeness Score: -0.65
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 ]