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

ID: ALA5204247

Chembl Id: CHEMBL5204247

PubChem CID: 142735839

Max Phase: Preclinical

Molecular Formula: C19H26N4OS

Molecular Weight: 358.51

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H26N4OS/c1-11(2)9-22-16(24)15-13-7-6-12(19(3,4)5)8-14(13)25-17(15)23-10-20-21-18(22)23/h10-12H,6-9H2,1-5H3

Standard InChI Key:  JEDZABSECDCQEC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5204247

   ---

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: 358.51

Molecular Weight (Monoisotopic): 358.1827

AlogP: 3.91

#Rotatable Bonds: 2

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: 4.54

CX LogD: 4.54

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.70

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