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ID: ALA572275
Max Phase: Preclinical
Molecular Formula: C9H12IN2O8P
Molecular Weight: 434.08
Molecule Type: Small molecule
Associated Items:
Representations
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
Associated Targets(Human)
Testis-specific androgen-binding protein 320 Activities
Serum albumin 2651 Activities
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Serum 1292 Activities
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Associated Targets(non-human)
Serum albumin 11 Activities
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Serum albumin 6 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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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: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| 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):