ID: ALA4228332

Max Phase: Preclinical

Molecular Formula: C34H52N4O7S2Si

Molecular Weight: 721.03

Molecule Type: Small molecule

Representations

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-PVTPYKNESA-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: 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