8-(tert-Butyl)-4-cyclopentyl-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

ID: ALA5204841

Chembl Id: CHEMBL5204841

PubChem CID: 142735862

Max Phase: Preclinical

Molecular Formula: C20H26N4OS

Molecular Weight: 370.52

Names and Identifiers

Canonical SMILES:  CC(C)(C)C1CCc2c(sc3c2c(=O)n(C2CCCC2)c2nncn32)C1

Standard InChI:  InChI=1S/C20H26N4OS/c1-20(2,3)12-8-9-14-15(10-12)26-18-16(14)17(25)24(13-6-4-5-7-13)19-22-21-11-23(18)19/h11-13H,4-10H2,1-3H3

Standard InChI Key:  VUZCMDLJPKBRBB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5204841

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 370.52

Molecular Weight (Monoisotopic): 370.1827

AlogP: 4.37

#Rotatable Bonds: 1

Polar Surface Area: 52.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.65

CX LogD: 4.65

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -1.53

References

1. Kumar Biswas B, Soo Shin J, Malpani YR, Hwang D, Jung E, Bong Han S, Vishakantegowda AG, Jung YS..  (2022)  Enteroviral replication inhibition by N-Alkyl triazolopyrimidinone derivatives through a non-capsid binding mode.,  64  [PMID:35292344] [10.1016/j.bmcl.2022.128673]

Source

Source(1):

• Scientific Literature