1-((2R,4S,5S)-5-(((tert-Butyldimethylsilyl)oxy)methyl)-4-((3,4-dioxocyclohexa-1,5-dien-1-yl)methyl)tetrahydrofuran-2-yl)-5-methylpyrimidine-2,4(1H,3H)-dione

ID: ALA4102765

Chembl Id: CHEMBL4102765

PubChem CID: 132576591

Max Phase: Preclinical

Molecular Formula: C23H32N2O6Si

Molecular Weight: 460.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cn([C@H]2C[C@H](CC3=CC(=O)C(=O)C=C3)[C@@H](CO[Si](C)(C)C(C)(C)C)O2)c(=O)[nH]c1=O

Standard InChI:  InChI=1S/C23H32N2O6Si/c1-14-12-25(22(29)24-21(14)28)20-11-16(9-15-7-8-17(26)18(27)10-15)19(31-20)13-30-32(5,6)23(2,3)4/h7-8,10,12,16,19-20H,9,11,13H2,1-6H3,(H,24,28,29)/t16-,19+,20+/m0/s1

Standard InChI Key:  GQOHBKJRQFTRDU-PWIZWCRZSA-N

Alternative Forms

1. Parent:

   

   ALA4102765

   ---

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: 460.60

Molecular Weight (Monoisotopic): 460.2030

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]

Source

Source(1):

• Scientific Literature