ID: ALA4071191

Max Phase: Preclinical

Molecular Formula: C22H21F3N4OS

Molecular Weight: 446.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C1CCc2c(sc3c2c(=O)n(-c2ccc(C(F)(F)F)cc2)c2nncn32)C1

Standard InChI:  InChI=1S/C22H21F3N4OS/c1-21(2,3)13-6-9-15-16(10-13)31-19-17(15)18(30)29(20-27-26-11-28(19)20)14-7-4-12(5-8-14)22(23,24)25/h4-5,7-8,11,13H,6,9-10H2,1-3H3

Standard InChI Key:  SINHQXVJTWPYRZ-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: 446.50

Molecular Weight (Monoisotopic): 446.1388

AlogP: 5.26

#Rotatable Bonds: 1

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: 5.83

CX LogD: 5.83

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.40

Np Likeness Score: -1.80

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