ID: ALA3143841

Max Phase: Preclinical

Molecular Formula: C21H29N4O11PSe

Molecular Weight: 623.41

Molecule Type: Small molecule

Representations

Canonical SMILES:  COP(=O)(O[C@H]1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1CO)[Se]C[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)C[C@@H]1O

Standard InChI:  InChI=1S/C21H29N4O11PSe/c1-10-6-24(20(30)22-18(10)28)16-4-12(27)15(35-16)9-38-37(32,33-3)36-13-5-17(34-14(13)8-26)25-7-11(2)19(29)23-21(25)31/h6-7,12-17,26-27H,4-5,8-9H2,1-3H3,(H,22,28,30)(H,23,29,31)/t12-,13-,14+,15+,16+,17+,37?/m0/s1

Standard InChI Key:  DWGRBBFYLYOYGX-NYRGVRAPSA-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: 623.41

Molecular Weight (Monoisotopic): 624.0736

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