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

ID: ALA5172646

Chembl Id: CHEMBL5172646

PubChem CID: 2908659

Max Phase: Preclinical

Molecular Formula: C16H20N4OS

Molecular Weight: 316.43

Names and Identifiers

Canonical SMILES:  Cn1c(=O)c2c3c(sc2n2cnnc12)CC(C(C)(C)C)CC3

Standard InChI:  InChI=1S/C16H20N4OS/c1-16(2,3)9-5-6-10-11(7-9)22-14-12(10)13(21)19(4)15-18-17-8-20(14)15/h8-9H,5-7H2,1-4H3

Standard InChI Key:  AZZJYDCCIOUUEY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5172646

   Cambridge id 6655080

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: 316.43

Molecular Weight (Monoisotopic): 316.1358

AlogP: 2.79

#Rotatable Bonds: 0

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: 3.29

CX LogD: 3.29

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.64

Np Likeness Score: -1.70

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