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(2S)-1-[(2S)-2-(1S)-3-oxocyclopentylcarboxamido]-3-(2-tert-butyl-1H-imidazolyl)propanoyl]azalone-2-carboxamide ID: ALA389955
Chembl Id: CHEMBL389955
PubChem CID: 44422111
Max Phase: Preclinical
Molecular Formula: C21H31N5O4
Molecular Weight: 417.51
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(C)c1nc(C[C@H](NC(=O)[C@H]2CCC(=O)C2)C(=O)N2CCC[C@H]2C(N)=O)c[nH]1
Standard InChI: InChI=1S/C21H31N5O4/c1-21(2,3)20-23-11-13(24-20)10-15(25-18(29)12-6-7-14(27)9-12)19(30)26-8-4-5-16(26)17(22)28/h11-12,15-16H,4-10H2,1-3H3,(H2,22,28)(H,23,24)(H,25,29)/t12-,15-,16-/m0/s1
Standard InChI Key: KTHCCJBWKFJHQW-RCBQFDQVSA-N
Associated Targets(Human) 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: 417.51Molecular Weight (Monoisotopic): 417.2376AlogP: 0.58#Rotatable Bonds: 6Polar Surface Area: 138.25Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 9HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.42CX Basic pKa: 6.72CX LogP: 0.15CX LogD: 0.07Aromatic Rings: 1Heavy Atoms: 30QED Weighted: 0.62Np Likeness Score: -0.26
References 1. Kaur N, Monga V, Lu X, Gershengorn MC, Jain R.. (2007) Modifications of the pyroglutamic acid and histidine residues in thyrotropin-releasing hormone (TRH) yield analogs with selectivity for TRH receptor type 2 over type 1., 15 (1): [PMID:17035026 ] [10.1016/j.bmc.2006.09.045 ]