ID: ALA2041746

Max Phase: Preclinical

Molecular Formula: C27H21FN4O6S

Molecular Weight: 548.55

Molecule Type: Small molecule

Representations

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

Standard InChI:  InChI=1S/C27H21FN4O6S/c1-36-21-12-16(13-22(37-2)23(21)38-3)24-29-30-27(39-14-20(33)15-8-10-17(28)11-9-15)31(24)32-25(34)18-6-4-5-7-19(18)26(32)35/h4-13H,14H2,1-3H3

Standard InChI Key:  OOXNGIOSWUNAEU-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: 548.55

Molecular Weight (Monoisotopic): 548.1166

AlogP: 4.02

#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: 13.52

CX Basic pKa: 0.45

CX LogP: 3.29

CX LogD: 3.29

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.17

Np Likeness Score: -1.21

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