ID: ALA1765124
Chembl Id: CHEMBL1765124
PubChem CID: 145948306
Max Phase: Preclinical
Molecular Formula: C10H17FN5O7P
Molecular Weight: 335.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N.N.N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@H](CP(=O)(O)O)[C@@H](O)[C@H]1F
Standard InChI: InChI=1S/C10H11FN3O7P.2H3N/c11-7-8(16)5(3-22(18,19)20)21-9(7)14-4(2-12)1-6(15)13-10(14)17;;/h1,5,7-9,16H,3H2,(H,13,15,17)(H2,18,19,20);2*1H3/t5-,7-,8-,9-;;/m1../s1
Standard InChI Key: KOZDRNHMBDDABC-BAZBJWKESA-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: 335.18 | Molecular Weight (Monoisotopic): 335.0319 | AlogP: -1.82 | #Rotatable Bonds: 3 |
| Polar Surface Area: 165.64 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.77 | CX Basic pKa: ┄ | CX LogP: -2.24 | CX LogD: -5.85 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.47 | Np Likeness Score: 0.05 |
| 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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