ID: ALA2041741

Max Phase: Preclinical

Molecular Formula: C23H22N4O7S

Molecular Weight: 498.52

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CSc1nnc(-c2cc(OC)c(OC)c(OC)c2)n1N1C(=O)c2ccccc2C1=O

Standard InChI:  InChI=1S/C23H22N4O7S/c1-5-34-18(28)12-35-23-25-24-20(13-10-16(31-2)19(33-4)17(11-13)32-3)26(23)27-21(29)14-8-6-7-9-15(14)22(27)30/h6-11H,5,12H2,1-4H3

Standard InChI Key:  ZEBDSZVOKSIDQO-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: 498.52

Molecular Weight (Monoisotopic): 498.1209

AlogP: 2.56

#Rotatable Bonds: 9

Polar Surface Area: 122.08

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.44

CX LogP: 1.89

CX LogD: 1.89

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: -0.95

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