(RS)-4,5,6,7-Tetrahydrobenzothiophen-2-yl-[3-[5-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]-1-piperidyl]methanone

ID: ALA4793092

Chembl Id: CHEMBL4793092

PubChem CID: 162671029

Max Phase: Preclinical

Molecular Formula: C20H20F3N5OS

Molecular Weight: 435.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)(F)F)nc3ncnn23)C1

Standard InChI:  InChI=1S/C20H20F3N5OS/c21-20(22,23)17-9-14(28-19(26-17)24-11-25-28)13-5-3-7-27(10-13)18(29)16-8-12-4-1-2-6-15(12)30-16/h8-9,11,13H,1-7,10H2

Standard InChI Key:  CFGPEAHYFLTJPO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4793092

   ---

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: 435.48

Molecular Weight (Monoisotopic): 435.1341

AlogP: 4.10

#Rotatable Bonds: 2

Polar Surface Area: 63.39

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.43

CX LogD: 4.43

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -2.17

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