(RS)-5-(Difluoromethyl)-7-[1-[(3,4-dimethoxyphenyl)methyl]-3-piperidyl]-[1,2,4]triazolo[1,5-a]pyrimidine

ID: ALA4776046

Chembl Id: CHEMBL4776046

PubChem CID: 162642831

Max Phase: Preclinical

Molecular Formula: C20H23F2N5O2

Molecular Weight: 403.43

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1ccc(CN2CCCC(c3cc(C(F)F)nc4ncnn34)C2)cc1OC

Standard InChI:  InChI=1S/C20H23F2N5O2/c1-28-17-6-5-13(8-18(17)29-2)10-26-7-3-4-14(11-26)16-9-15(19(21)22)25-20-23-12-24-27(16)20/h5-6,8-9,12,14,19H,3-4,7,10-11H2,1-2H3

Standard InChI Key:  SFLONIYJGKAXRQ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4776046

    ---

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

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 403.43Molecular Weight (Monoisotopic): 403.1820AlogP: 3.46#Rotatable Bonds: 6
Polar Surface Area: 64.78Molecular Species: NEUTRALHBA: 7HBD:
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 8.15CX LogP: 2.54CX LogD: 1.72
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.63Np Likeness Score: -1.56

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