| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5204660
Max Phase: Preclinical
Molecular Formula: C16H12N6O
Molecular Weight: 304.31
Associated Items:
Representations
Canonical SMILES: Nc1nc(C(=O)Nc2cccnc2)cn2c1nc1ccccc12
Standard InChI: InChI=1S/C16H12N6O/c17-14-15-21-11-5-1-2-6-13(11)22(15)9-12(20-14)16(23)19-10-4-3-7-18-8-10/h1-9H,(H2,17,20)(H,19,23)
Standard InChI Key: PPEFRSWUZNIXOL-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2a receptor 16305 Activities
Adenosine A1 receptor 17603 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 304.31 | Molecular Weight (Monoisotopic): 304.1073 | AlogP: 2.11 | #Rotatable Bonds: 2 |
| Polar Surface Area: 98.20 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.38 | CX LogP: 0.97 | CX LogD: 0.97 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.59 | Np Likeness Score: -1.76 |
References
| 1. Liu S, Ding W, Huang W, Zhang Z, Guo Y, Zhang Q, Wu L, Li Y, Qin R, Li J, Shi T, Zhang X, Lei J, Hu W.. (2022) Discovery of Novel Benzo[4,5]imidazo[1,2-a]pyrazin-1-amine-3-amide-one Derivatives as Anticancer Human A2A Adenosine Receptor Antagonists., 65 (13.0): [PMID:35714367] [10.1021/acs.jmedchem.2c00101] |
Source
Source(1):