ID: ALA2041748

Max Phase: Preclinical

Molecular Formula: C27H20F2N4O6S

Molecular Weight: 566.54

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(-c2nnc(SCC(=O)c3ccc(F)c(F)c3)n2N2C(=O)c3ccccc3C2=O)cc(OC)c1OC

Standard InChI:  InChI=1S/C27H20F2N4O6S/c1-37-21-11-15(12-22(38-2)23(21)39-3)24-30-31-27(40-13-20(34)14-8-9-18(28)19(29)10-14)32(24)33-25(35)16-6-4-5-7-17(16)26(33)36/h4-12H,13H2,1-3H3

Standard InChI Key:  RKSLMMJSLGVWSR-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: 566.54

Molecular Weight (Monoisotopic): 566.1072

AlogP: 4.16

#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: 13.30

CX Basic pKa: 0.45

CX LogP: 3.43

CX LogD: 3.43

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.17

Np Likeness Score: -1.36

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