(RS)-3-[5-(Difluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]-1-piperidyl]-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanone

ID: ALA4751598

Chembl Id: CHEMBL4751598

PubChem CID: 162653016

Max Phase: Preclinical

Molecular Formula: C21H22F2N4OS

Molecular Weight: 416.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc2c(s1)CCCC2)N1CCCC(c2cc(C(F)F)nc3ccnn23)C1

Standard InChI:  InChI=1S/C21H22F2N4OS/c22-20(23)15-11-16(27-19(25-15)7-8-24-27)14-5-3-9-26(12-14)21(28)18-10-13-4-1-2-6-17(13)29-18/h7-8,10-11,14,20H,1-6,9,12H2

Standard InChI Key:  NQOBCGNEXNXNCO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4751598

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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: 416.50

Molecular Weight (Monoisotopic): 416.1482

AlogP: 4.63

#Rotatable Bonds: 3

Polar Surface Area: 50.50

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.28

CX LogP: 4.15

CX LogD: 4.15

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -2.16

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