| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4797422
Max Phase: Preclinical
Molecular Formula: C14H23N5O10P2S
Molecular Weight: 515.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCSc1nc2c(N)ncnc2n1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C14H23N5O10P2S/c1-2-3-4-32-14-18-8-11(15)16-6-17-12(8)19(14)13-10(21)9(20)7(28-13)5-27-31(25,26)29-30(22,23)24/h6-7,9-10,13,20-21H,2-5H2,1H3,(H,25,26)(H2,15,16,17)(H2,22,23,24)/t7-,9-,10-,13-/m1/s1
Standard InChI Key: WSZVIMRUDWGINS-QYVSTXNMSA-N
Associated Targets(Human)
Ectonucleoside triphosphate diphosphohydrolase 1 116 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 515.38 | Molecular Weight (Monoisotopic): 515.0641 | AlogP: 0.15 | #Rotatable Bonds: 10 |
| Polar Surface Area: 232.60 | Molecular Species: ACID | HBA: 13 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 15 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.77 | CX Basic pKa: 4.61 | CX LogP: -2.13 | CX LogD: -5.14 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.14 | Np Likeness Score: 0.46 |
References
| 1. Jeffrey JL,Lawson KV,Powers JP. (2020) Targeting Metabolism of Extracellular Nucleotides via Inhibition of Ectonucleotidases CD73 and CD39., 63 (22): [PMID:32786396] [10.1021/acs.jmedchem.0c01044] |
Source
Source(1):