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N-(3,5-dichlorophenyl)-2-(4-(4-fluorophenyl)-1-methyl-1H-pyrazolo[3,4-b]pyridin-6-yl)hydrazine-1-carboxamide ID: ALA5175844
Chembl Id: CHEMBL5175844
PubChem CID: 168278098
Max Phase: Preclinical
Molecular Formula: C20H15Cl2FN6O
Molecular Weight: 445.29
Associated Items:
Names and Identifiers Canonical SMILES: Cn1ncc2c(-c3ccc(F)cc3)cc(NNC(=O)Nc3cc(Cl)cc(Cl)c3)nc21
Standard InChI: InChI=1S/C20H15Cl2FN6O/c1-29-19-17(10-24-29)16(11-2-4-14(23)5-3-11)9-18(26-19)27-28-20(30)25-15-7-12(21)6-13(22)8-15/h2-10H,1H3,(H,26,27)(H2,25,28,30)
Standard InChI Key: STRUZKSIFYXMKR-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: 445.29Molecular Weight (Monoisotopic): 444.0668AlogP: 5.23#Rotatable Bonds: 4Polar Surface Area: 83.87Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 12.25CX Basic pKa: 1.38CX LogP: 5.17CX LogD: 5.17Aromatic Rings: 4Heavy Atoms: 30QED Weighted: 0.38Np Likeness Score: -2.02
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 ]