ID: ALA1199783
Chembl Id: CHEMBL1199783
PubChem CID: 44627591
Max Phase: Preclinical
Molecular Formula: C11H18N2O11P2S
Molecular Weight: 448.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=S)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C11H18N2O11P2S/c1-2-21-25(17,18)24-26(19,20)22-5-6-8(15)9(16)10(23-6)13-4-3-7(14)12-11(13)27/h3-4,6,8-10,15-16H,2,5H2,1H3,(H,17,18)(H,19,20)(H,12,14,27)/t6-,8-,9-,10-/m1/s1
Standard InChI Key: PSAFLSKQZCIAOS-PEBGCTIMSA-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: 448.28 | Molecular Weight (Monoisotopic): 448.0107 | AlogP: -0.20 | #Rotatable Bonds: 8 |
| Polar Surface Area: 189.77 | Molecular Species: ACID | HBA: 11 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 1.87 | CX Basic pKa: ┄ | CX LogP: -1.34 | CX LogD: -6.18 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.26 | Np Likeness Score: 0.98 |
| 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] |
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