ID: ALA2041742

Max Phase: Preclinical

Molecular Formula: C26H22N4O5S

Molecular Weight: 502.55

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2nnc(SCc3ccccc3)n2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C26H22N4O5S/c1-33-20-13-17(14-21(34-2)22(20)35-3)23-27-28-26(36-15-16-9-5-4-6-10-16)29(23)30-24(31)18-11-7-8-12-19(18)25(30)32/h4-14H,15H2,1-3H3

Standard InChI Key:  RUWJOKBJUWEJNX-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: 502.55

Molecular Weight (Monoisotopic): 502.1311

AlogP: 4.20

#Rotatable Bonds: 8

Polar Surface Area: 95.78

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.46

CX LogP: 3.84

CX LogD: 3.84

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.26

Np Likeness Score: -0.96

References

1. Zhao PL, Ma WF, Duan AN, Zou M, Yan YC, You WW, Wu SG..  (2012)  One-pot synthesis of novel isoindoline-1,3-dione derivatives bearing 1,2,4-triazole moiety and their preliminary biological evaluation.,  54  [PMID:22809558] [10.1016/j.ejmech.2012.06.041]

Source

Source(1):

• Scientific Literature