ID: ALA3143840

Max Phase: Preclinical

Molecular Formula: C20H26N4NaO11PSe

Molecular Weight: 609.39

Molecule Type: Small molecule

Representations

Canonical SMILES:  Cc1cn([C@H]2C[C@H](OP(=O)([O-])[Se]C[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3O)[C@@H](CO)O2)c(=O)[nH]c1=O.[Na+]

Standard InChI:  InChI=1S/C20H27N4O11PSe.Na/c1-9-5-23(19(29)21-17(9)27)15-3-11(26)14(34-15)8-37-36(31,32)35-12-4-16(33-13(12)7-25)24-6-10(2)18(28)22-20(24)30;/h5-6,11-16,25-26H,3-4,7-8H2,1-2H3,(H,31,32)(H,21,27,29)(H,22,28,30);/q;+1/p-1/t11-,12-,13+,14+,15+,16+;/m0./s1

Standard InChI Key:  XWUKYUXBLZEXDM-JQQQFMHGSA-M

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: 609.39

Molecular Weight (Monoisotopic): 610.0579

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. Wozniak LA, Sochacki M, Mitsuya H, Kageyama S, Stec WJ.  (1994)  A new class of dinucleotide analogues. The synthesis of 3-O-thymidylyl(5-deoxy-5-selene-thymidylyl)-Se-phosphoroselenolate, its O-methyl ester and methanephosphonate derivatives.,  4  (8): [10.1016/S0960-894X(01)80676-4]

Source

Source(1):

• Scientific Literature