(RS)-[3-(1H-Pyrrolo[2,3-b]pyridin-4-yl)-1-piperidyl]-(4,5,6,7-tetrahydrobenzothiophen-2-yl)methanone

ID: ALA4745282

Chembl Id: CHEMBL4745282

PubChem CID: 162649075

Max Phase: Preclinical

Molecular Formula: C21H23N3OS

Molecular Weight: 365.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(c1cc2c(s1)CCCC2)N1CCCC(c2ccnc3[nH]ccc23)C1

Standard InChI:  InChI=1S/C21H23N3OS/c25-21(19-12-14-4-1-2-6-18(14)26-19)24-11-3-5-15(13-24)16-7-9-22-20-17(16)8-10-23-20/h7-10,12,15H,1-6,11,13H2,(H,22,23)

Standard InChI Key:  LEDMFKVVMMVZFP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4745282

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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: 365.50

Molecular Weight (Monoisotopic): 365.1562

AlogP: 4.52

#Rotatable Bonds: 2

Polar Surface Area: 48.99

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.55

CX LogP: 4.37

CX LogD: 4.37

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -1.57

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