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2-(4-(4-fluorophenyl)-1-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl)-N-(4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)phenyl)hydrazine-1-carboxamide ID: ALA5183850
Chembl Id: CHEMBL5183850
PubChem CID: 168283355
Max Phase: Preclinical
Molecular Formula: C30H25FN10O
Molecular Weight: 560.60
Associated Items:
Names and Identifiers Canonical SMILES: Cc1ccc(NC(=O)NNc2cc(-c3ccc(F)cc3)c3cnn(C)c3n2)cc1Nc1nccc(-c2cccnc2)n1
Standard InChI: InChI=1S/C30H25FN10O/c1-18-5-10-22(14-26(18)37-29-33-13-11-25(36-29)20-4-3-12-32-16-20)35-30(42)40-39-27-15-23(19-6-8-21(31)9-7-19)24-17-34-41(2)28(24)38-27/h3-17H,1-2H3,(H,38,39)(H,33,36,37)(H2,35,40,42)
Standard InChI Key: STEHEMHSOBIXGI-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 560.60Molecular Weight (Monoisotopic): 560.2197AlogP: 5.83#Rotatable Bonds: 7Polar Surface Area: 134.57Molecular Species: NEUTRALHBA: 9HBD: 4#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 4#RO5 Violations (Lipinski): 3CX Acidic pKa: 12.50CX Basic pKa: 4.26CX LogP: 5.48CX LogD: 5.48Aromatic Rings: 6Heavy Atoms: 42QED Weighted: 0.18Np Likeness Score: -1.94
References 1. Luo D, Guo Z, Zhao X, Wu L, Liu X, Zhang Y, Zhang Y, Deng Z, Qu X, Cui S, Wan S.. (2022) Novel 5-fluorouracil sensitizers for colorectal cancer therapy: Design and synthesis of S1P receptor 2 (S1PR2) antagonists., 227 [PMID:34688013 ] [10.1016/j.ejmech.2021.113923 ]