| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1627079
Max Phase: Preclinical
Molecular Formula: C10H12N4NaO9P
Molecular Weight: 364.21
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Xanthosine-5'-Monophosphate Disodium Salt
Synonyms from Alternative Forms(1):
Canonical SMILES: O=c1[nH]c(=O)c2ncn([C@@H]3O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]3O)c2[nH]1.[Na+]
Standard InChI: InChI=1S/C10H13N4O9P.Na/c15-5-3(1-22-24(19,20)21)23-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17;/h2-3,5-6,9,15-16H,1H2,(H2,19,20,21)(H2,12,13,17,18);/q;+1/p-1/t3-,5-,6-,9-;/m1./s1
Standard InChI Key: FVWNNNBCIYRTSW-GWTDSMLYSA-M
Associated Targets(non-human)
Orotidine phosphate decarboxylase 7 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: 364.21 | Molecular Weight (Monoisotopic): 364.0420 | AlogP: -2.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 199.99 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.26 | CX Basic pKa: 0.07 | CX LogP: -2.18 | CX LogD: -5.47 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.31 | Np Likeness Score: 1.05 |
References
| 1. Poduch E, Wei L, Pai EF, Kotra LP.. (2008) Structural diversity and plasticity associated with nucleotides targeting orotidine monophosphate decarboxylase., 51 (3): [PMID:18181562] [10.1021/jm700968x] |
Source
Source(1):