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

ID: ALA4764226

Chembl Id: CHEMBL4764226

PubChem CID: 162661190

Max Phase: Preclinical

Molecular Formula: C21H24N4OS

Molecular Weight: 380.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C2CCCN(C(=O)c3cc4c(s3)CCCC4)C2)n2ccnc2n1

Standard InChI:  InChI=1S/C21H24N4OS/c1-14-11-17(25-10-8-22-21(25)23-14)16-6-4-9-24(13-16)20(26)19-12-15-5-2-3-7-18(15)27-19/h8,10-12,16H,2-7,9,13H2,1H3

Standard InChI Key:  GZMFAWQRCBOGKH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4764226

   ---

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: 380.52

Molecular Weight (Monoisotopic): 380.1671

AlogP: 4.00

#Rotatable Bonds: 2

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: 3.36

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.68

Np Likeness Score: -1.96

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