ID: ALA2041740

Max Phase: Preclinical

Molecular Formula: C20H18N4O5S

Molecular Weight: 426.45

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C20H18N4O5S/c1-27-14-9-11(10-15(28-2)16(14)29-3)17-21-22-20(30-4)23(17)24-18(25)12-7-5-6-8-13(12)19(24)26/h5-10H,1-4H3

Standard InChI Key:  DXHDDOCDZPSVHN-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: 426.45

Molecular Weight (Monoisotopic): 426.0998

AlogP: 2.63

#Rotatable Bonds: 6

Polar Surface Area: 95.78

Molecular Species: NEUTRAL

HBA: 9

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 9

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 0.50

CX LogP: 2.22

CX LogD: 2.22

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.44

Np Likeness Score: -0.85

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