ID: ALA4099349

Max Phase: Preclinical

Molecular Formula: C21H23N5OS

Molecular Weight: 393.52

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C21H23N5OS/c1-21(2,3)12-9-10-14-15(11-12)28-18-16(14)17(27)25(13-7-5-4-6-8-13)20-24-23-19(22)26(18)20/h4-8,12H,9-11H2,1-3H3,(H2,22,23)

Standard InChI Key:  VDPPTGAUNCATRD-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: 393.52

Molecular Weight (Monoisotopic): 393.1623

AlogP: 3.83

#Rotatable Bonds: 1

Polar Surface Area: 78.21

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.81

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.53

Np Likeness Score: -1.57

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