ID: ALA474164
Chembl Id: CHEMBL474164
PubChem CID: 16124514
Max Phase: Preclinical
Molecular Formula: C9H11FIN2O9P
Molecular Weight: 468.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(I)c1F
Standard InChI: InChI=1S/C9H11FIN2O9P/c10-3-6(11)13(9(17)12-7(3)16)8-5(15)4(14)2(22-8)1-21-23(18,19)20/h2,4-5,8,14-15H,1H2,(H,12,16,17)(H2,18,19,20)/t2-,4-,5-,8-/m1/s1
Standard InChI Key: NJSVPTGGTXIMLP-UMMCILCDSA-N
| 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: 468.07 | Molecular Weight (Monoisotopic): 467.9231 | AlogP: -1.99 | #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: -0.76 | CX LogD: -4.51 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.19 | Np Likeness Score: 0.66 |
| 1. 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] |
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