| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5200283
Max Phase: Preclinical
Molecular Formula: C21H22N4O
Molecular Weight: 346.43
Associated Items:
Representations
Canonical SMILES: CCn1c(-c2ccco2)nc2c(N)cc(NCCc3ccccc3)cc21
Standard InChI: InChI=1S/C21H22N4O/c1-2-25-18-14-16(23-11-10-15-7-4-3-5-8-15)13-17(22)20(18)24-21(25)19-9-6-12-26-19/h3-9,12-14,23H,2,10-11,22H2,1H3
Standard InChI Key: RXCAZRINOKNFCW-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A1 receptor 17603 Activities
Associated Targets(non-human)
Aorta 2975 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: 346.43 | Molecular Weight (Monoisotopic): 346.1794 | AlogP: 4.55 | #Rotatable Bonds: 6 |
| Polar Surface Area: 69.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.94 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -1.15 |
References
| 1. Saini A, Patel R, Gaba S, Singh G, Gupta GD, Monga V.. (2022) Adenosine receptor antagonists: Recent advances and therapeutic perspective., 227 [PMID:34695776] [10.1016/j.ejmech.2021.113907] |
Source
Source(1):