(S)-7-[1-[(2-Chloro-6-methyl-4-pyridyl)methyl]-3-piperidyl]-5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine

ID: ALA4797527

Chembl Id: CHEMBL4797527

PubChem CID: 155804505

Max Phase: Preclinical

Molecular Formula: C18H19ClF2N6

Molecular Weight: 392.84

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(CN2CCC[C@H](c3cc(C(F)F)nc4ncnn34)C2)cc(Cl)n1

Standard InChI:  InChI=1S/C18H19ClF2N6/c1-11-5-12(6-16(19)24-11)8-26-4-2-3-13(9-26)15-7-14(17(20)21)25-18-22-10-23-27(15)18/h5-7,10,13,17H,2-4,8-9H2,1H3/t13-/m0/s1

Standard InChI Key:  MSZCFMHHPOAAQM-ZDUSSCGKSA-N

Alternative Forms

1. Parent:

   

   ALA4797527

   ---

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: 392.84

Molecular Weight (Monoisotopic): 392.1328

AlogP: 3.80

#Rotatable Bonds: 4

Polar Surface Area: 59.21

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.50

CX LogP: 2.59

CX LogD: 2.24

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.91

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