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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

Alternative Forms

  1. Parent:

    ALA4785227

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Associated Targets(Human)

PDE2A Tclin Phosphodiesterase 2A (1799 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PDE3A Tclin Phosphodiesterase 3A (3309 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Pde10a cAMP and cAMP-inhibited cGMP 3',5'-cyclic phosphodiesterase 10A (1396 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Calculated Properties

Molecular Weight: 372.42Molecular Weight (Monoisotopic): 372.1874AlogP: 3.45#Rotatable Bonds: 4
Polar 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: 0.96
Aromatic 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]

Source