ID: ALA376454
Chembl Id: CHEMBL376454
PubChem CID: 16040156
Max Phase: Preclinical
Molecular Formula: C9H12IN2O9P
Molecular Weight: 450.08
Molecule Type: Small molecule
Associated Items:
Synonyms: 6-Iodouridine 5'-Monophosphate | 6-iodouridine 5'-monophosphate|CHEMBL376454|SCHEMBL1364786|[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-iodo-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
Canonical SMILES: O=c1cc(I)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
Standard InChI: InChI=1S/C9H12IN2O9P/c10-4-1-5(13)11-9(16)12(4)8-7(15)6(14)3(21-8)2-20-22(17,18)19/h1,3,6-8,14-15H,2H2,(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
Standard InChI Key: VVCMFHKXDUPDFB-YXZULKJRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 450.08 | Molecular Weight (Monoisotopic): 449.9325 | AlogP: -2.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 171.31 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.23 | CX Basic pKa: ┄ | CX LogP: -1.01 | CX LogD: -4.47 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.20 | Np Likeness Score: 0.95 |
| 1. Bello AM, Poduch E, Fujihashi M, Amani M, Li Y, Crandall I, Hui R, Lee PI, Kain KC, Pai EF, Kotra LP.. (2007) A potent, covalent inhibitor of orotidine 5'-monophosphate decarboxylase with antimalarial activity., 50 (5): [PMID:17290979] [10.1021/jm060827p] |
| 2. Bello AM, Konforte D, Poduch E, Furlonger C, Wei L, Liu Y, Lewis M, Pai EF, Paige CJ, Kotra LP.. (2009) Structure-activity relationships of orotidine-5'-monophosphate decarboxylase inhibitors as anticancer agents., 52 (6): [PMID:19260677] [10.1021/jm801224t] |
Source(1):
