5-[125I]Iodo-3'-O-(17beta-succinyl-5alpha-androstan-3-one)-2'-deoxyuridin-5'-yl Monophosphate

ID: ALA566118

Chembl Id: CHEMBL566118

Cas Number: 848318-61-6

PubChem CID: 11764277

Max Phase: Preclinical

Molecular Formula: C32H44IN2O12P

Molecular Weight: 806.58

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OC(=O)CCC(=O)O[C@H]3C[C@H](n4cc([125I])c(=O)[nH]c4=O)O[C@@H]3COP(=O)(O)O)CC[C@@H]12

Standard InChI:  InChI=1S/C32H44IN2O12P/c1-31-11-9-18(36)13-17(31)3-4-19-20-5-6-25(32(20,2)12-10-21(19)31)47-28(38)8-7-27(37)46-23-14-26(45-24(23)16-44-48(41,42)43)35-15-22(33)29(39)34-30(35)40/h15,17,19-21,23-26H,3-14,16H2,1-2H3,(H,34,39,40)(H2,41,42,43)/t17-,19-,20-,21-,23-,24+,25-,26+,31-,32-/m0/s1/i33-2

Standard InChI Key:  QYYKQPBRFARZNN-XBNSDFDCSA-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: 806.58

Molecular Weight (Monoisotopic): 806.1677

AlogP: 3.75

#Rotatable Bonds: 9

Polar Surface Area: 200.52

Molecular Species: ACID

HBA: 11

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 14

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 1.23

CX Basic pKa: ┄

CX LogP: 3.69

CX LogD: 0.13

Aromatic Rings: 1

Heavy Atoms: 48

QED Weighted: 0.19

Np Likeness Score: 1.41

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