ID: ALA4103617

Max Phase: Preclinical

Molecular Formula: C21H22N4OS

Molecular Weight: 378.50

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC1(C)Cc2c(sc3c2c(=O)n(-c2ccccc2)c2nncn32)C(C)(C)C1

Standard InChI:  InChI=1S/C21H22N4OS/c1-20(2)10-14-15-17(26)25(13-8-6-5-7-9-13)19-23-22-12-24(19)18(15)27-16(14)21(3,4)11-20/h5-9,12H,10-11H2,1-4H3

Standard InChI Key:  GBDLKEIBOORERY-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: 378.50

Molecular Weight (Monoisotopic): 378.1514

AlogP: 4.34

#Rotatable Bonds: 1

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: 4.81

CX LogD: 4.81

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.49

Np Likeness Score: -1.03

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