ID: ALA463623
Chembl Id: CHEMBL463623
PubChem CID: 11843561
Max Phase: Preclinical
Molecular Formula: C9H12N5O9P
Molecular Weight: 365.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [N-]=[N+]=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/C9H12N5O9P/c10-13-12-4-1-5(15)11-9(18)14(4)8-7(17)6(16)3(23-8)2-22-24(19,20)21/h1,3,6-8,16-17H,2H2,(H,11,15,18)(H2,19,20,21)/t3-,6-,7-,8-/m1/s1
Standard InChI Key: GBBWDDPNGBRVEX-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 |
|---|
| Molecular Weight: 365.20 | Molecular Weight (Monoisotopic): 365.0373 | AlogP: -1.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 220.07 | Molecular Species: ACID | HBA: 9 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.23 | CX Basic pKa: ┄ | CX LogP: -2.11 | CX LogD: -5.76 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.17 | Np Likeness Score: 0.92 |
| 1. 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] |
| 2. 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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