| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1765125
Max Phase: Preclinical
Molecular Formula: C9H12N5O8P
Molecular Weight: 349.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [N-]=[N+]=Nc1cn([C@@H]2O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C9H12N5O8P/c10-13-12-3-1-14(9(18)11-7(3)17)8-6(16)5(15)4(22-8)2-23(19,20)21/h1,4-6,8,15-16H,2H2,(H,11,17,18)(H2,19,20,21)/t4-,5-,6-,8-/m1/s1
Standard InChI Key: KKPFMFPIJFGKPJ-UAKXSSHOSA-N
Associated Targets(non-human)
Orotidine 5'-phosphate decarboxylase 39 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 349.20 | Molecular Weight (Monoisotopic): 349.0423 | AlogP: -1.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 210.84 | Molecular Species: ACID | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: -10.50 | CX Basic pKa: | CX LogP: -2.93 | CX LogD: -5.38 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.18 | Np Likeness Score: 0.70 |
References
| 1. Lewis M, Meza-Avina ME, Wei L, Crandall IE, Bello AM, Poduch E, Liu Y, Paige CJ, Kain KC, Pai EF, Kotra LP.. (2011) Novel interactions of fluorinated nucleotide derivatives targeting orotidine 5'-monophosphate decarboxylase., 54 (8): [PMID:21417464] [10.1021/jm101642g] |
Source
Source(1):