| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4755896
Max Phase: Preclinical
Molecular Formula: C13H19ClFN5O8P2
Molecular Weight: 489.72
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H]1F
Standard InChI: InChI=1S/C13H19ClFN5O8P2/c1-2-16-10-8-11(19-13(14)18-10)20(4-17-8)12-7(15)9(21)6(28-12)3-27-30(25,26)5-29(22,23)24/h4,6-7,9,12,21H,2-3,5H2,1H3,(H,25,26)(H,16,18,19)(H2,22,23,24)/t6-,7+,9-,12-/m1/s1
Standard InChI Key: GKJSHSNXECPIRO-MCOZSMFQSA-N
Associated Targets(Human)
5'-nucleotidase 622 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: 489.72 | Molecular Weight (Monoisotopic): 489.0381 | AlogP: 0.85 | #Rotatable Bonds: 8 |
| Polar Surface Area: 189.15 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.94 | CX Basic pKa: 2.19 | CX LogP: -2.38 | CX LogD: -5.70 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.26 | Np Likeness Score: 0.23 |
References
| 1. Lawson KV,Kalisiak J,Lindsey EA,Newcomb ET,Leleti MR,Debien L,Rosen BR,Miles DH,Sharif EU,Jeffrey JL,Tan JBL,Chen A,Zhao S,Xu G,Fu L,Jin L,Park TW,Berry W,Moschütz S,Scaletti E,Sträter N,Walker NP,Young SW,Walters MJ,Schindler U,Powers JP. (2020) Discovery of AB680: A Potent and Selective Inhibitor of CD73., 63 (20.0): [PMID:32614585] [10.1021/acs.jmedchem.0c00525] |
Source
Source(1):