ID: ALA568658

Max Phase: Preclinical

Molecular Formula: C15H19IN2O8

Molecular Weight: 482.23

Molecule Type: Small molecule

Representations

Canonical SMILES:  CCOC(=O)CCC(=O)O[C@H]1C[C@H](n2cc([125I])c(=O)[nH]c2=O)O[C@@H]1CO

Standard InChI:  InChI=1S/C15H19IN2O8/c1-2-24-12(20)3-4-13(21)26-9-5-11(25-10(9)7-19)18-6-8(16)14(22)17-15(18)23/h6,9-11,19H,2-5,7H2,1H3,(H,17,22,23)/t9-,10+,11+/m0/s1/i16-2

Standard InChI Key:  UHBGEZFRJRDJQZ-QFBCMHRASA-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: 482.23

Molecular Weight (Monoisotopic): 482.0186

AlogP: -0.32

#Rotatable Bonds: 7

Polar Surface Area: 136.92

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 8.46

CX Basic pKa:

CX LogP: 0.24

CX LogD: 0.20

Aromatic Rings: 1

Heavy Atoms: 26

QED Weighted: 0.40

Np Likeness Score: 0.54

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