ID: ALA1164065
Chembl Id: CHEMBL1164065
PubChem CID: 25049744
Max Phase: Preclinical
Molecular Formula: C10H12N3O9P
Molecular Weight: 349.19
Molecule Type: Small molecule
Associated Items:
Synonyms: 5-cyano-UMP | 5-Cyano-Uridine-5'-Monophosphate|CHEMBL1164065|5-cyano-UMP|BDBM50378785|5-cyanouridine 5'-(dihydrogen phosphate)|Q27458889|5-cyano-UMP; 5-cyanouridine 5'-(dihydrogen phosphate)
Canonical SMILES: N#Cc1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C10H12N3O9P/c11-1-4-2-13(10(17)12-8(4)16)9-7(15)6(14)5(22-9)3-21-23(18,19)20/h2,5-7,9,14-15H,3H2,(H,12,16,17)(H2,18,19,20)/t5-,6-,7-,9-/m1/s1
Standard InChI Key: BUHKUGLYORHFNN-JXOAFFINSA-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: 349.19 | Molecular Weight (Monoisotopic): 349.0311 | AlogP: -2.86 | #Rotatable Bonds: 4 |
| Polar Surface Area: 195.10 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.23 | CX Basic pKa: ┄ | CX LogP: -2.73 | CX LogD: -7.96 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.35 | Np Likeness Score: 0.73 |
| 1. Meza-Avina ME, Wei L, Liu Y, Poduch E, Bello AM, Mishra RK, Pai EF, Kotra LP.. (2010) Structural determinants for the inhibitory ligands of orotidine-5'-monophosphate decarboxylase., 18 (11): [PMID:20452222] [10.1016/j.bmc.2010.04.017] |
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