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(S)-5-(Difluoromethyl)-7-[1-[(2,6-dimethyl-4-pyridyl)methyl]-3-piperidyl]-[1,2,4]triazolo[1,5-a]pyrimidine ID: ALA4785227
Chembl Id: CHEMBL4785227
PubChem CID: 162666606
Max Phase: Preclinical
Molecular Formula: C19H22F2N6
Molecular Weight: 372.42
Molecule Type: Unknown
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(CN2CCC[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(C)n1
Standard InChI: InChI=1S/C19H22F2N6/c1-12-6-14(7-13(2)24-12)9-26-5-3-4-15(10-26)17-8-16(18(20)21)25-19-22-11-23-27(17)19/h6-8,11,15,18H,3-5,9-10H2,1-2H3/t15-/m0/s1
Standard InChI Key: FIPFQARGKWILRS-HNNXBMFYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Calculated Properties Molecular Weight: 372.42Molecular Weight (Monoisotopic): 372.1874AlogP: 3.45#Rotatable Bonds: 4Polar Surface Area: 59.21Molecular Species: NEUTRALHBA: 6HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.29CX LogP: 1.90CX LogD: 0.96Aromatic Rings: 3Heavy Atoms: 27QED Weighted: 0.70Np Likeness Score: -1.73
References 1. Tresadern G,Velter I,Trabanco AA,Van den Keybus F,Macdonald GJ,Somers MVF,Vanhoof G,Leonard PM,Lamers MBAC,Van Roosbroeck YEM,Buijnsters PJJA. (2020) [1,2,4]Triazolo[1,5-a]pyrimidine Phosphodiesterase 2A Inhibitors: Structure and Free-Energy Perturbation-Guided Exploration., 63 (21.0): [PMID:33105987 ] [10.1021/acs.jmedchem.0c01272 ]