ID: ALA1765121
Chembl Id: CHEMBL1765121
PubChem CID: 145948304
Max Phase: Preclinical
Molecular Formula: C10H19FN5O8P
Molecular Weight: 353.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N.N.NC(=O)c1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]1F
Standard InChI: InChI=1S/C10H13FN3O8P.2H3N/c11-6-7(16)4(2-23(19,20)21)22-9(6)14-3(8(12)17)1-5(15)13-10(14)18;;/h1,4,6-7,9,16H,2H2,(H2,12,17)(H,13,15,18)(H2,19,20,21);2*1H3/t4-,6-,7-,9-;;/m1../s1
Standard InChI Key: WNZZUYVYHZHMRA-MEPLFQJNSA-N
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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: 353.20 | Molecular Weight (Monoisotopic): 353.0424 | AlogP: -2.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 184.94 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.77 | CX Basic pKa: ┄ | CX LogP: -3.35 | CX LogD: -5.71 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.36 | Np Likeness Score: 0.11 |
| 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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