| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4752114
Max Phase: Preclinical
Molecular Formula: C18H27ClN5O8P
Molecular Weight: 507.87
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@@](CO)(OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
Standard InChI: InChI=1S/C18H27ClN5O8P/c1-18(8-25,33(28,29)30)31-7-11-12(26)13(27)16(32-11)24-15-10(6-20-24)14(22-17(19)23-15)21-9-4-2-3-5-9/h6,9,11-13,16,25-27H,2-5,7-8H2,1H3,(H,21,22,23)(H2,28,29,30)/t11-,12-,13-,16-,18-/m1/s1
Standard InChI Key: DWPITEDBCBAYRP-DLOISVIMSA-N
Associated Targets(Human)
5'-nucleotidase 622 Activities
Associated Targets(non-human)
5'-nucleotidase 30 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
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Properties
| Molecular Weight: 507.87 | Molecular Weight (Monoisotopic): 507.1286 | AlogP: 0.36 | #Rotatable Bonds: 8 |
| Polar Surface Area: 192.31 | Molecular Species: ACID | HBA: 11 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 1.21 | CX Basic pKa: 0.80 | CX LogP: -1.09 | CX LogD: -2.85 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.21 | Np Likeness Score: -0.13 |
References
| 1. Du X,Moore J,Blank BR,Eksterowicz J,Sutimantanapi D,Yuen N,Metzger T,Chan B,Huang T,Chen X,Chen Y,Duong F,Kong W,Chang JH,Sun J,Zavorotinskaya T,Ye Q,Junttila MR,Ndubaku C,Friedman LS,Fantin VR,Sun D. (2020) Orally Bioavailable Small-Molecule CD73 Inhibitor (OP-5244) Reverses Immunosuppression through Blockade of Adenosine Production., 63 (18): [PMID:32865411] [10.1021/acs.jmedchem.0c01086] |
Source
Source(1):