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

ID: ALA5180043

Chembl Id: CHEMBL5180043

PubChem CID: 142735833

Max Phase: Preclinical

Molecular Formula: C21H30N4OS

Molecular Weight: 386.57

Names and Identifiers

Canonical SMILES:  CCCCCCn1c(=O)c2c3c(sc2n2cnnc12)CC(C(C)(C)C)CC3

Standard InChI:  InChI=1S/C21H30N4OS/c1-5-6-7-8-11-24-18(26)17-15-10-9-14(21(2,3)4)12-16(15)27-19(17)25-13-22-23-20(24)25/h13-14H,5-12H2,1-4H3

Standard InChI Key:  HLQHXOAXVIYVBH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5180043

   ---

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: 386.57

Molecular Weight (Monoisotopic): 386.2140

AlogP: 4.84

#Rotatable Bonds: 5

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: 5.51

CX LogD: 5.51

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -1.55

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