ID: ALA2041744

Max Phase: Preclinical

Molecular Formula: C28H24N4O7S

Molecular Weight: 560.59

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C(=O)CSc2nnc(-c3cc(OC)c(OC)c(OC)c3)n2N2C(=O)c3ccccc3C2=O)cc1

Standard InChI:  InChI=1S/C28H24N4O7S/c1-36-18-11-9-16(10-12-18)21(33)15-40-28-30-29-25(17-13-22(37-2)24(39-4)23(14-17)38-3)31(28)32-26(34)19-7-5-6-8-20(19)27(32)35/h5-14H,15H2,1-4H3

Standard InChI Key:  SIMODZBLTQFYRG-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: 560.59

Molecular Weight (Monoisotopic): 560.1366

AlogP: 3.89

#Rotatable Bonds: 10

Polar Surface Area: 122.08

Molecular Species: NEUTRAL

HBA: 11

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.65

CX Basic pKa: 0.45

CX LogP: 2.99

CX LogD: 2.99

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.16

Np Likeness Score: -1.00

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