| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4592397
Max Phase: Preclinical
Molecular Formula: C17H22N2O11P2
Molecular Weight: 492.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1ccn([C@@H]2O[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)n1Cc1ccccc1
Standard InChI: InChI=1S/C17H22N2O11P2/c20-13-6-7-18(17(23)19(13)8-11-4-2-1-3-5-11)16-15(22)14(21)12(30-16)9-29-32(27,28)10-31(24,25)26/h1-7,12,14-16,21-22H,8-10H2,(H,27,28)(H2,24,25,26)/t12-,14-,15-,16-/m1/s1
Standard InChI Key: QETXFSRFIKPTQR-DTZQCDIJSA-N
Associated Targets(non-human)
5'-nucleotidase 305 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: 492.31 | Molecular Weight (Monoisotopic): 492.0699 | AlogP: -0.99 | #Rotatable Bonds: 8 |
| Polar Surface Area: 197.75 | Molecular Species: ACID | HBA: 10 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 0.98 | CX Basic pKa: | CX LogP: -1.57 | CX LogD: -6.24 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.28 | Np Likeness Score: 0.41 |
References
| 1. Junker A, Renn C, Dobelmann C, Namasivayam V, Jain S, Losenkova K, Irjala H, Duca S, Balasubramanian R, Chakraborty S, Börgel F, Zimmermann H, Yegutkin GG, Müller CE, Jacobson KA.. (2019) Structure-Activity Relationship of Purine and Pyrimidine Nucleotides as Ecto-5'-Nucleotidase (CD73) Inhibitors., 62 (7): [PMID:30895781] [10.1021/acs.jmedchem.9b00164] |
Source
Source(1):