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7-(2,2-dimethylpropyl)-6-[(2,4-dioxo-1,3,8-triazaspiro[4.5]dec-8-yl)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2-carbonitrile ID: ALA528104
Max Phase: Preclinical
Molecular Formula: C20H25N7O2
Molecular Weight: 395.47
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CC(C)(C)Cn1c(CN2CCC3(CC2)NC(=O)NC3=O)cc2cnc(C#N)nc21
Standard InChI: InChI=1S/C20H25N7O2/c1-19(2,3)12-27-14(8-13-10-22-15(9-21)23-16(13)27)11-26-6-4-20(5-7-26)17(28)24-18(29)25-20/h8,10H,4-7,11-12H2,1-3H3,(H2,24,25,28,29)
Standard InChI Key: WEJPGRNAOBYGOM-UHFFFAOYSA-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
Properties Molecular Weight: 395.47Molecular Weight (Monoisotopic): 395.2070AlogP: 1.52#Rotatable Bonds: 3Polar Surface Area: 115.94Molecular Species: NEUTRALHBA: 7HBD: 2#RO5 Violations: 0HBA (Lipinski): 9HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 9.24CX Basic pKa: 7.61CX LogP: 1.16CX LogD: 0.90Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.76Np Likeness Score: -1.14
References 1. Teno N, Masuya K, Ehara T, Kosaka T, Miyake T, Irie O, Hitomi Y, Matsuura N, Umemura I, Iwasaki G, Fukaya H, Toriyama K, Uchiyama N, Nonomura K, Sugiyama I, Kometani M.. (2008) Effect of cathepsin K inhibitors on bone resorption., 51 (17): [PMID:18707091 ] [10.1021/jm800626a ]
