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N-(4-((4-((5-Methyl-1H-pyrazol-3-yl)amino)-6-(piperidin-1-yl)-1,3,5-triazin-2-yl)amino)phenyl)cyclohexanecarboxamide ID: ALA4059775
Chembl Id: CHEMBL4059775
PubChem CID: 137635840
Max Phase: Preclinical
Molecular Formula: C25H33N9O
Molecular Weight: 475.60
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(Nc2nc(Nc3ccc(NC(=O)C4CCCCC4)cc3)nc(N3CCCCC3)n2)n[nH]1
Standard InChI: InChI=1S/C25H33N9O/c1-17-16-21(33-32-17)28-24-29-23(30-25(31-24)34-14-6-3-7-15-34)27-20-12-10-19(11-13-20)26-22(35)18-8-4-2-5-9-18/h10-13,16,18H,2-9,14-15H2,1H3,(H,26,35)(H3,27,28,29,30,31,32,33)
Standard InChI Key: FDKSHLBIBPXWTF-UHFFFAOYSA-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: 475.60Molecular Weight (Monoisotopic): 475.2808AlogP: 4.90#Rotatable Bonds: 7Polar Surface Area: 123.75Molecular Species: NEUTRALHBA: 8HBD: 4#RO5 Violations: ┄HBA (Lipinski): 10HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.74CX Basic pKa: 5.28CX LogP: 6.18CX LogD: 6.17Aromatic Rings: 3Heavy Atoms: 35QED Weighted: 0.38Np Likeness Score: -1.59
References 1. Hofmans S, Devisscher L, Martens S, Van Rompaey D, Goossens K, Divert T, Nerinckx W, Takahashi N, De Winter H, Van Der Veken P, Goossens V, Vandenabeele P, Augustyns K.. (2018) Tozasertib Analogues as Inhibitors of Necroptotic Cell Death., 61 (5): [PMID:29437386 ] [10.1021/acs.jmedchem.7b01449 ]