ID: ALA84696

Max Phase: Preclinical

Molecular Formula: C28H26N6

Molecular Weight: 446.56

Molecule Type: Small molecule

Representations

Canonical SMILES:  c1ccc(C(c2ccccc2)N2CCN(c3ncnc4c3cnn4-c3ccccc3)CC2)cc1

Standard InChI:  InChI=1S/C28H26N6/c1-4-10-22(11-5-1)26(23-12-6-2-7-13-23)32-16-18-33(19-17-32)27-25-20-31-34(28(25)30-21-29-27)24-14-8-3-9-15-24/h1-15,20-21,26H,16-19H2

Standard InChI Key:  NQBUVYWRXKJRRR-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: 446.56

Molecular Weight (Monoisotopic): 446.2219

AlogP: 4.73

#Rotatable Bonds: 5

Polar Surface Area: 50.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.02

CX LogP: 5.58

CX LogD: 4.87

Aromatic Rings: 5

Heavy Atoms: 34

QED Weighted: 0.39

Np Likeness Score: -1.59

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