ID: ALA83661

Max Phase: Preclinical

Molecular Formula: C27H25BrN6S

Molecular Weight: 545.51

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccsc1C(c1ccccc1Br)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1

Standard InChI:  InChI=1S/C27H25BrN6S/c1-19-11-16-35-25(19)24(21-9-5-6-10-23(21)28)32-12-14-33(15-13-32)26-22-17-31-34(27(22)30-18-29-26)20-7-3-2-4-8-20/h2-11,16-18,24H,12-15H2,1H3

Standard InChI Key:  RBAOEFGCRCKOOF-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: 545.51

Molecular Weight (Monoisotopic): 544.1045

AlogP: 5.86

#Rotatable Bonds: 5

Polar Surface Area: 50.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 7.07

CX LogP: 6.78

CX LogD: 6.61

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.28

Np Likeness Score: -1.90

References

1. Chern JH, Shia KS, Hsu TA, Tai CL, Lee CC, Lee YC, Chang CS, Tseng SN, Shih SR..  (2004)  Design, synthesis, and structure-activity relationships of pyrazolo[3,4-d]pyrimidines: a novel class of potent enterovirus inhibitors.,  14  (10): [PMID:15109643] [10.1016/j.bmcl.2004.02.092]

2. Chen TC, Chang HY, Lin PF, Chern JH, Hsu JT, Chang CY, Shih SR..  (2009)  Novel antiviral agent DTriP-22 targets RNA-dependent RNA polymerase of enterovirus 71.,  53  (7): [PMID:19414569] [10.1128/aac.00101-09]

Source

Source(1):

• Scientific Literature