ID: ALA4081329

Max Phase: Preclinical

Molecular Formula: C27H26N4OS

Molecular Weight: 454.60

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C1CCc2c(sc3c2c(=O)n(-c2ccccc2)c2nnc(-c4ccccc4)n32)C1

Standard InChI:  InChI=1S/C27H26N4OS/c1-27(2,3)18-14-15-20-21(16-18)33-25-22(20)24(32)30(19-12-8-5-9-13-19)26-29-28-23(31(25)26)17-10-6-4-7-11-17/h4-13,18H,14-16H2,1-3H3

Standard InChI Key:  SZFFEDIWRKEOAB-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 454.60

Molecular Weight (Monoisotopic): 454.1827

AlogP: 5.91

#Rotatable Bonds: 2

Polar Surface Area: 52.19

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 6.98

CX LogD: 6.98

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.33

Np Likeness Score: -1.58

References

1. Kumar Biswas B, Malpani YR, Ha N, Kwon DH, Soo Shin J, Kim HS, Kim C, Bong Han S, Lee CK, Jung YS..  (2017)  Enterovirus inhibitory activity of C-8-tert-butyl substituted 4-aryl-6,7,8,9-tetrahydrobenzo[4,5]thieno[3,2-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-ones.,  27  (15): [PMID:28587824] [10.1016/j.bmcl.2017.05.030]

Source

Source(1):

• Scientific Literature