N1-(4-(2-((2S,3S,5S)-2-(((tert-Butyldimethylsilyl)oxy)methyl)-5-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)tetrahydrofuran-3-yl)-1,3-dithian-2-yl)phenyl)-N8-hydroxyoctanediamide

ID: ALA4228293

Chembl Id: CHEMBL4228293

PubChem CID: 145970020

Max Phase: Preclinical

Molecular Formula: C34H52N4O7S2Si

Molecular Weight: 721.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn([C@@H]2C[C@H](C3(c4ccc(NC(=O)CCCCCCC(=O)NO)cc4)SCCCS3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C34H52N4O7S2Si/c1-23-21-38(32(42)36-31(23)41)30-20-26(27(45-30)22-44-48(5,6)33(2,3)4)34(46-18-11-19-47-34)24-14-16-25(17-15-24)35-28(39)12-9-7-8-10-13-29(40)37-43/h14-17,21,26-27,30,43H,7-13,18-20,22H2,1-6H3,(H,35,39)(H,37,40)(H,36,41,42)/t26-,27+,30-/m0/s1

Standard InChI Key:  OBLYOUHZDXWOHW-DURBRWELSA-N

Alternative Forms

1. Parent:

   

   ALA4228293

   ---

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

Calculated Properties

Molecular Weight: 721.03

Molecular Weight (Monoisotopic): 720.3047

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. 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