ID: ALA1765123
Chembl Id: CHEMBL1765123
PubChem CID: 145948308
Max Phase: Preclinical
Molecular Formula: C9H17FIN4O7P
Molecular Weight: 436.07
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N.N.O=c1cc(I)n([C@@H]2O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]2F)c(=O)[nH]1
Standard InChI: InChI=1S/C9H11FIN2O7P.2H3N/c10-6-7(15)3(2-21(17,18)19)20-8(6)13-4(11)1-5(14)12-9(13)16;;/h1,3,6-8,15H,2H2,(H,12,14,16)(H2,17,18,19);2*1H3/t3-,6-,7-,8-;;/m1../s1
Standard InChI Key: JYFPGOMRUGVZGZ-RTBWCVLCSA-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: 436.07 | Molecular Weight (Monoisotopic): 435.9333 | AlogP: -1.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 141.85 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.77 | CX Basic pKa: ┄ | CX LogP: -0.71 | CX LogD: -3.08 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.27 | Np Likeness Score: 0.26 |
| 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] |
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