ID: ALA4080410

Max Phase: Preclinical

Molecular Formula: C28H42N2O6S2Si

Molecular Weight: 594.87

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1ccc(C2([C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO[Si](C)(C)C(C)(C)C)SCCCS2)cc1OC

Standard InChI:  InChI=1S/C28H42N2O6S2Si/c1-18-16-30(26(32)29-25(18)31)24-15-20(23(36-24)17-35-39(7,8)27(2,3)4)28(37-12-9-13-38-28)19-10-11-21(33-5)22(14-19)34-6/h10-11,14,16,20,23-24H,9,12-13,15,17H2,1-8H3,(H,29,31,32)/t20-,23+,24+/m0/s1

Standard InChI Key:  XOVCHKAKMMRPCH-TUACAJSNSA-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: 594.87

Molecular Weight (Monoisotopic): 594.2254

AlogP:

#Rotatable Bonds:

Polar Surface Area:

Molecular Species:

HBA:

HBD:

#RO5 Violations:

HBA (Lipinski):

HBD (Lipinski):

#RO5 Violations (Lipinski):

CX Acidic pKa:

CX Basic pKa:

CX LogP:

CX LogD:

Aromatic Rings:

Heavy Atoms:

QED Weighted:

Np Likeness Score:

References

1. Matsumoto H, Yamashita M, Tahara T, Hayakawa S, Wada SI, Tomioka K, Iida A..  (2017)  Design, synthesis, and evaluation of DNA topoisomerase II-targeted nucleosides.,  25  (15): [PMID:28619446] [10.1016/j.bmc.2017.06.001]

2. Yamashita M, Tahara T, Hayakawa S, Matsumoto H, Wada SI, Tomioka K, Iida A..  (2018)  Synthesis and biological evaluation of histone deacetylase and DNA topoisomerase II-Targeted inhibitors.,  26  (8): [PMID:29519604] [10.1016/j.bmc.2018.02.042]

Source

Source(1):

• Scientific Literature