| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5283491
Max Phase: Preclinical
Molecular Formula: C14H24N5O13P3
Molecular Weight: 563.29
Associated Items:
Representations
Canonical SMILES: CCC(C)c1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C14H24N5O13P3/c1-3-6(2)12-18-8-11(15)16-5-17-13(8)19(12)14-10(21)9(20)7(30-14)4-29-34(25,26)32-35(27,28)31-33(22,23)24/h5-7,9-10,14,20-21H,3-4H2,1-2H3,(H,25,26)(H,27,28)(H2,15,16,17)(H2,22,23,24)/t6?,7-,9-,10-,14-/m1/s1
Standard InChI Key: SITNOQXAZILCRX-JBJVTEQASA-N
Associated Targets(Human)
Ectonucleoside triphosphate diphosphohydrolase 1 116 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 563.29 | Molecular Weight (Monoisotopic): 563.0583 | AlogP: -0.12 | #Rotatable Bonds: 10 |
| Polar Surface Area: 279.13 | Molecular Species: ACID | HBA: 14 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 18 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 0.90 | CX Basic pKa: 4.81 | CX LogP: -3.53 | CX LogD: -8.66 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.19 | Np Likeness Score: 0.95 |
References
| 1. Cheng B, Yuan WE, Su J, Liu Y, Chen J.. (2018) Recent advances in small molecule based cancer immunotherapy., 157 [PMID:30125720] [10.1016/j.ejmech.2018.08.028] |
Source
Source(1):