ID: ALA3236428
Chembl Id: CHEMBL3236428
PubChem CID: 90670978
Max Phase: Preclinical
Molecular Formula: C9H13F2N4O6P
Molecular Weight: 342.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccn([C@@H]2O[C@H](COP(N)(=O)O)[C@@H](O)C2(F)F)c(=O)n1
Standard InChI: InChI=1S/C9H13F2N4O6P/c10-9(11)6(16)4(3-20-22(13,18)19)21-7(9)15-2-1-5(12)14-8(15)17/h1-2,4,6-7,16H,3H2,(H2,12,14,17)(H3,13,18,19)/t4-,6-,7-/m1/s1
Standard InChI Key: CMYJAAIQVXILDC-QPPQHZFASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 342.20 | Molecular Weight (Monoisotopic): 342.0541 | AlogP: -1.21 | #Rotatable Bonds: 4 |
| Polar Surface Area: 162.92 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.66 | CX Basic pKa: ┄ | CX LogP: -2.16 | CX LogD: -4.54 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: 1.00 |
| 1. Baraniak J, Pietkiewicz A, Kaczmarek R, Radzikowska E, Kulik K, Krolewska K, Cieslak M, Krakowiak A, Nawrot B.. (2014) N-Acyl-phosphoramidates as potential novel form of gemcitabine prodrugs., 22 (7): [PMID:24631359] [10.1016/j.bmc.2014.02.034] |
Source(1):
