ID: ALA2041735

Max Phase: Preclinical

Molecular Formula: C22H20N4O5S

Molecular Weight: 452.49

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C22H20N4O5S/c1-5-10-32-22-24-23-19(13-11-16(29-2)18(31-4)17(12-13)30-3)25(22)26-20(27)14-8-6-7-9-15(14)21(26)28/h5-9,11-12H,1,10H2,2-4H3

Standard InChI Key:  SSSDGTTUQLSIGA-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: 452.49

Molecular Weight (Monoisotopic): 452.1154

AlogP: 3.18

#Rotatable Bonds: 8

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: 0.47

CX LogP: 2.85

CX LogD: 2.85

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -0.83

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