ID: ALA3144395
Chembl Id: CHEMBL3144395
PubChem CID: 53837746
Max Phase: Preclinical
Molecular Formula: C10H17N4O6P
Molecular Weight: 320.24
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cn([C@H]2C[C@H](O)[C@@H](COP(N)(N)=O)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C10H17N4O6P/c1-5-3-14(10(17)13-9(5)16)8-2-6(15)7(20-8)4-19-21(11,12)18/h3,6-8,15H,2,4H2,1H3,(H4,11,12,18)(H,13,16,17)/t6-,7+,8+/m0/s1
Standard InChI Key: GGXNNWRBOBCCJD-XLPZGREQSA-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: 320.24 | Molecular Weight (Monoisotopic): 320.0886 | AlogP: -1.46 | #Rotatable Bonds: 4 |
| Polar Surface Area: 162.66 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.96 | CX Basic pKa: ┄ | CX LogP: -2.39 | CX LogD: -2.39 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: 0.74 |
| 1. Chawla RR, Freed JJ, Hampton A.. (1984) Bis(m-nitrophenyl) and bis(p-nitrophenyl) esters and the phosphorodiamidate of thymidine 5'-phosphate as potential sources of intracellular thymidine 5'-phosphate in mouse cells in culture., 27 (12): [PMID:6502604] [10.1021/jm00378a036] |
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