ID: ALA310633

Max Phase: Preclinical

Molecular Formula: C25H23N7S

Molecular Weight: 453.58

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(C(c2nccs2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C25H23N7S/c1-3-7-19(8-4-1)22(25-26-11-16-33-25)30-12-14-31(15-13-30)23-21-17-29-32(24(21)28-18-27-23)20-9-5-2-6-10-20/h1-11,16-18,22H,12-15H2

Standard InChI Key:  DXCNVFADSDJNTL-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: 453.58

Molecular Weight (Monoisotopic): 453.1736

AlogP: 4.18

#Rotatable Bonds: 5

Polar Surface Area: 62.97

Molecular Species: NEUTRAL

HBA: 8

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 6.13

CX LogP: 4.46

CX LogD: 4.44

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.40

Np Likeness Score: -1.86

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