| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2337294
Max Phase: Preclinical
Molecular Formula: C13H17IN2O7
Molecular Weight: 440.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCC(=O)OC[C@H]1O[C@@H](n2c(I)cc(=O)[nH]c2=O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C13H17IN2O7/c1-2-3-9(18)22-5-6-10(19)11(20)12(23-6)16-7(14)4-8(17)15-13(16)21/h4,6,10-12,19-20H,2-3,5H2,1H3,(H,15,17,21)/t6-,10-,11-,12-/m1/s1
Standard InChI Key: VYEMTMVZINQAKB-GUOLCYNNSA-N
Associated Targets(non-human)
Plasmodium chabaudi 121 Activities
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Properties
| Molecular Weight: 440.19 | Molecular Weight (Monoisotopic): 440.0080 | AlogP: -0.90 | #Rotatable Bonds: 5 |
| Polar Surface Area: 130.85 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.12 | CX Basic pKa: | CX LogP: 0.63 | CX LogD: 0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.31 | Np Likeness Score: 0.76 |
References
| 1. Crandall IE, Wasilewski E, Bello AM, Mohmmed A, Malhotra P, Pai EF, Kain KC, Kotra LP.. (2013) Antimalarial activities of 6-iodouridine and its prodrugs and potential for combination therapy., 56 (6): [PMID:23410043] [10.1021/jm301678j] |
Source
Source(1):