ID: ALA2041739

Max Phase: Preclinical

Molecular Formula: C28H24N4O6S

Molecular Weight: 544.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2nnc(SCC(=O)c3ccc(C)cc3)n2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C28H24N4O6S/c1-16-9-11-17(12-10-16)21(33)15-39-28-30-29-25(18-13-22(36-2)24(38-4)23(14-18)37-3)31(28)32-26(34)19-7-5-6-8-20(19)27(32)35/h5-14H,15H2,1-4H3

Standard InChI Key:  YYNXKYWUDISDHM-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: 544.59

Molecular Weight (Monoisotopic): 544.1417

AlogP: 4.19

#Rotatable Bonds: 9

Polar Surface Area: 112.85

Molecular Species: NEUTRAL

HBA: 10

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.61

CX Basic pKa: 0.45

CX LogP: 3.66

CX LogD: 3.66

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: -1.08

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]

2. Chen L, Zhang B, Li YH, Huo XS, You WW, Zhao PL..  (2022)  Concise synthesis and preliminary biological evaluation of new triazolylthioacetone derivatives bearing pyridine, pyrazine, and 3,4,5-trimethoxybenzyl fragment.,  66  [PMID:35398303] [10.1016/j.bmcl.2022.128721]

Source

Source(1):

• Scientific Literature