ID: ALA4084264

Max Phase: Preclinical

Molecular Formula: C21H21BrN4OS

Molecular Weight: 457.40

Molecule Type: Small molecule

Representations

Canonical SMILES:  CC(C)(C)C1CCc2c(sc3c2c(=O)n(-c2cccc(Br)c2)c2nncn32)C1

Standard InChI:  InChI=1S/C21H21BrN4OS/c1-21(2,3)12-7-8-15-16(9-12)28-19-17(15)18(27)26(20-24-23-11-25(19)20)14-6-4-5-13(22)10-14/h4-6,10-12H,7-9H2,1-3H3

Standard InChI Key:  CCRVTHJZWXOKBC-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: 457.40

Molecular Weight (Monoisotopic): 456.0619

AlogP: 5.01

#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: 5.72

CX LogD: 5.72

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -1.88

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