ID: ALA514137
Chembl Id: CHEMBL514137
PubChem CID: 11843563
Max Phase: Preclinical
Molecular Formula: C9H14N3O9P
Molecular Weight: 339.20
Molecule Type: Small molecule
Associated Items:
Synonyms: 6-Amino-Uridine Monophosphate | 6-Aminouridine 5'-Monophosphate|NUP|6-amino-uridine monophosphate|C6-Uridine Derivative, 15|CHEMBL514137|JMC521648 Compound 37|SCHEMBL1362764|BDBM21338|6-Amino-uridine 5-O-Monophosphate|6-aminouridine 5'-(dihydrogen phosphate)|PD182830|Q27463949|{[(2R,3S,4R,5R)-5-(6-amino-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}phosphonic acid|6AZ
Canonical SMILES: Nc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C9H14N3O9P/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,2,10H2,(H,11,13,16)(H2,17,18,19)/t3-,6-,7-,8-/m1/s1
Standard InChI Key: DUFXRFNPGXQQOI-YXZULKJRSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 339.20 | Molecular Weight (Monoisotopic): 339.0468 | AlogP: -3.15 | #Rotatable Bonds: 4 |
| Polar Surface Area: 197.33 | Molecular Species: ACID | HBA: 9 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.23 | CX Basic pKa: ┄ | CX LogP: -3.04 | CX LogD: -6.57 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.30 | Np Likeness Score: 0.98 |
| 1. Poduch E, Bello AM, Tang S, Fujihashi M, Pai EF, Kotra LP.. (2006) Design of inhibitors of orotidine monophosphate decarboxylase using bioisosteric replacement and determination of inhibition kinetics., 49 (16): [PMID:16884305] [10.1021/jm060202r] |
| 2. Bello AM, Poduch E, Liu Y, Wei L, Crandall I, Wang X, Dyanand C, Kain KC, Pai EF, Kotra LP.. (2008) Structure-activity relationships of C6-uridine derivatives targeting plasmodia orotidine monophosphate decarboxylase., 51 (3): [PMID:18189347] [10.1021/jm7010673] |
| 3. 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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