| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4740766
Max Phase: Preclinical
Molecular Formula: C23H21N7O2
Molecular Weight: 427.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cnn(C)c2)c2nc(NC(=O)c3ccc(Cn4ccnc4)cc3)[nH]c12
Standard InChI: InChI=1S/C23H21N7O2/c1-29-13-17(11-25-29)18-7-8-19(32-2)21-20(18)26-23(27-21)28-22(31)16-5-3-15(4-6-16)12-30-10-9-24-14-30/h3-11,13-14H,12H2,1-2H3,(H2,26,27,28,31)
Standard InChI Key: HIGGJAGXLGYJEI-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A2a receptor 87 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: 427.47 | Molecular Weight (Monoisotopic): 427.1757 | AlogP: 3.47 | #Rotatable Bonds: 6 |
| Polar Surface Area: 102.65 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.02 | CX Basic pKa: 6.46 | CX LogP: 2.78 | CX LogD: 2.74 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.43 | Np Likeness Score: -1.62 |
References
| 1. Yu F,Zhu C,Xie Q,Wang Y. (2020) Adenosine A Receptor Antagonists for Cancer Immunotherapy., 63 (21): [PMID:32667814] [10.1021/acs.jmedchem.0c00237] |
Source
Source(1):