ID: ALA3228320

Max Phase: Preclinical

Molecular Formula: C9H13N2O8PSe

Molecular Weight: 387.14

Molecule Type: Small molecule

Representations

Canonical SMILES:  O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1[SeH]

Standard InChI:  InChI=1S/C9H13N2O8PSe/c12-4-1-7(19-5(4)3-18-20(15,16)17)11-2-6(21)8(13)10-9(11)14/h2,4-5,7,12,21H,1,3H2,(H,10,13,14)(H2,15,16,17)/t4-,5+,7+/m0/s1

Standard InChI Key:  TYHWKDVROCEJKI-HBPOCXIASA-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: 387.14

Molecular Weight (Monoisotopic): 387.9575

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. Choi S, Kalman TI, Bardos TJ..  (1979)  Synthesis of 5-selenium-substituted uracil derivatives. Inhibition of thymidylate synthetase by 5-hydroseleno-2'-deoxyuridylate.,  22  (6): [PMID:110931] [10.1021/jm00192a004]

Source

Source(1):

• Scientific Literature