| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3752439
Max Phase: Preclinical
Molecular Formula: C21H22N4O2
Molecular Weight: 362.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)Oc1cccc(-c2cc(-c3ccccc3)nc(N)n2)c1
Standard InChI: InChI=1S/C21H22N4O2/c1-3-25(4-2)21(26)27-17-12-8-11-16(13-17)19-14-18(23-20(22)24-19)15-9-6-5-7-10-15/h5-14H,3-4H2,1-2H3,(H2,22,23,24)
Standard InChI Key: NIQJTKGOEYZUIZ-UHFFFAOYSA-N
Associated Targets(non-human)
Adenosine A2a receptor 3360 Activities
Adenosine A1 receptor 6163 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: Small molecule | 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: 362.43 | Molecular Weight (Monoisotopic): 362.1743 | AlogP: 4.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 81.34 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.83 | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.73 | Np Likeness Score: -0.93 |
References
| 1. Robinson SJ, Petzer JP, Rousseau AL, Terre'Blanche G, Petzer A, Lourens AC.. (2016) Carbamate substituted 2-amino-4,6-diphenylpyrimidines as adenosine receptor antagonists., 26 (3): [PMID:26776359] [10.1016/j.bmcl.2016.01.004] |
Source
Source(1):