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

ID: ALA5187182

Chembl Id: CHEMBL5187182

PubChem CID: 142735844

Max Phase: Preclinical

Molecular Formula: C17H22N4OS

Molecular Weight: 330.46

Names and Identifiers

Canonical SMILES:  CCn1c(=O)c2c3c(sc2n2cnnc12)CC(C(C)(C)C)CC3

Standard InChI:  InChI=1S/C17H22N4OS/c1-5-20-14(22)13-11-7-6-10(17(2,3)4)8-12(11)23-15(13)21-9-18-19-16(20)21/h9-10H,5-8H2,1-4H3

Standard InChI Key:  YTNMLKNJLCDXOZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5187182

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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: 330.46

Molecular Weight (Monoisotopic): 330.1514

AlogP: 3.28

#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: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.69

Np Likeness Score: -1.83

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