5-[125I]Iodo-2'-deoxyuridine-5'-monophosphate

ID: ALA572275

Chembl Id: CHEMBL572275

PubChem CID: 44235430

Max Phase: Preclinical

Molecular Formula: C9H12IN2O8P

Molecular Weight: 434.08

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)cc1[125I]

Standard InChI:  InChI=1S/C9H12IN2O8P/c10-4-2-12(9(15)11-8(4)14)7-1-5(13)6(20-7)3-19-21(16,17)18/h2,5-7,13H,1,3H2,(H,11,14,15)(H2,16,17,18)/t5-,6+,7+/m0/s1/i10-2

Standard InChI Key:  WXFYBFRZROJDLL-XCAQJPMGSA-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

Calculated Properties

Molecular Weight: 434.08

Molecular Weight (Monoisotopic): 433.9376

AlogP: -1.10

#Rotatable Bonds: 4

Polar Surface Area: 151.08

Molecular Species: ACID

HBA: 7

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 1.23

CX Basic pKa: ┄

CX LogP: -0.65

CX LogD: -4.21

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.34

Np Likeness Score: 0.89

References

1. Kortylewicz ZP, Nearman J, Baranowska-Kortylewicz J..  (2009)  Radiolabeled 5-iodo-3'-O-(17beta-succinyl-5alpha-androstan-3-one)-2'-deoxyuridine and its 5'-monophosphate for imaging and therapy of androgen receptor-positive cancers: synthesis and biological evaluation.,  52  (16): [PMID:19653647] [10.1021/jm9005803]

Source

Source(1):

• Scientific Literature