ID: ALA3229681
Chembl Id: CHEMBL3229681
PubChem CID: 90669135
Max Phase: Preclinical
Molecular Formula: C11H18N3O15P3
Molecular Weight: 525.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)Nc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)[nH]c1=O
Standard InChI: InChI=1S/C11H18N3O15P3/c1-5(15)12-6-3-14(11(18)13-10(6)17)9-2-7(16)8(27-9)4-26-31(22,23)29-32(24,25)28-30(19,20)21/h3,7-9,16H,2,4H2,1H3,(H,12,15)(H,22,23)(H,24,25)(H,13,17,18)(H2,19,20,21)/t7-,8+,9+/m0/s1
Standard InChI Key: HWFBWNSDJJEXPP-DJLDLDEBSA-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: 525.19 | Molecular Weight (Monoisotopic): 524.9951 | AlogP: -1.51 | #Rotatable Bonds: 9 |
| Polar Surface Area: 273.24 | Molecular Species: ACID | HBA: 12 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: ┄ | CX LogP: -3.55 | CX LogD: -10.97 |
| Aromatic Rings: 1 | Heavy Atoms: 32 | QED Weighted: 0.18 | Np Likeness Score: 0.76 |
| 1. Hampton A, Kappler F, Chawla RR.. (1979) Design of species- or isozyme-specific enzyme inhibitors. 1. Effect of thymidine substituents on affinity for the thymidine site of hamster cytoplasmic thymidine kinase., 22 (6): [PMID:458818] [10.1021/jm00192a005] |
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