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

ID: ALA5196268

Chembl Id: CHEMBL5196268

PubChem CID: 142735852

Max Phase: Preclinical

Molecular Formula: C18H22N4OS

Molecular Weight: 342.47

Names and Identifiers

Canonical SMILES:  CC(C)(C)C1CCc2c(sc3c2c(=O)n(C2CC2)c2nncn32)C1

Standard InChI:  InChI=1S/C18H22N4OS/c1-18(2,3)10-4-7-12-13(8-10)24-16-14(12)15(23)22(11-5-6-11)17-20-19-9-21(16)17/h9-11H,4-8H2,1-3H3

Standard InChI Key:  ALJKYLKXEBEQDJ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5196268

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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: 342.47

Molecular Weight (Monoisotopic): 342.1514

AlogP: 3.59

#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: 3.76

CX LogD: 3.76

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.68

Np Likeness Score: -1.65

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