ID: ALA85308

Max Phase: Preclinical

Molecular Formula: C28H28N6S

Molecular Weight: 480.64

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1ccccc1C(c1sccc1C)N1CCN(c2ncnc3c2cnn3-c2ccccc2)CC1

Standard InChI:  InChI=1S/C28H28N6S/c1-20-8-6-7-11-23(20)25(26-21(2)12-17-35-26)32-13-15-33(16-14-32)27-24-18-31-34(28(24)30-19-29-27)22-9-4-3-5-10-22/h3-12,17-19,25H,13-16H2,1-2H3

Standard InChI Key:  WZOPZZHCALZOMQ-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: 480.64

Molecular Weight (Monoisotopic): 480.2096

AlogP: 5.41

#Rotatable Bonds: 5

Polar Surface Area: 50.08

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 8.35

CX LogP: 6.52

CX LogD: 5.53

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -1.88

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]

Source

Source(1):

• Scientific Literature