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

ID: ALA5190516

Chembl Id: CHEMBL5190516

PubChem CID: 142735854

Max Phase: Preclinical

Molecular Formula: C20H28N4OS

Molecular Weight: 372.54

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H28N4OS/c1-12(2)8-9-23-17(25)16-14-7-6-13(20(3,4)5)10-15(14)26-18(16)24-11-21-22-19(23)24/h11-13H,6-10H2,1-5H3

Standard InChI Key:  YXCJFFHJLAAXNW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5190516

   ---

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: 372.54

Molecular Weight (Monoisotopic): 372.1984

AlogP: 4.30

#Rotatable Bonds: 3

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: 4.90

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.69

Np Likeness Score: -1.62

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