(RS)-7-[1-(Benzofuran-5-ylmethyl)-3-piperidyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

ID: ALA4758766

Chembl Id: CHEMBL4758766

PubChem CID: 162658231

Max Phase: Preclinical

Molecular Formula: C20H19F2N5O

Molecular Weight: 383.40

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  FC(F)c1cc(C2CCCN(Cc3ccc4occc4c3)C2)n2ncnc2n1

Standard InChI:  InChI=1S/C20H19F2N5O/c21-19(22)16-9-17(27-20(25-16)23-12-24-27)15-2-1-6-26(11-15)10-13-3-4-18-14(8-13)5-7-28-18/h3-5,7-9,12,15,19H,1-2,6,10-11H2

Standard InChI Key:  BEOURKOWEYUKPI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4758766

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 383.40

Molecular Weight (Monoisotopic): 383.1558

AlogP: 4.19

#Rotatable Bonds: 4

Polar Surface Area: 59.46

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.49

CX LogP: 3.01

CX LogD: 1.89

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.45

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

Source(1):

• Scientific Literature