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ID: ALA221343
Max Phase: Preclinical
Molecular Formula: C21H19N3
Molecular Weight: 313.40
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): LUF-5980
Synonyms from Alternative Forms(1):
Canonical SMILES: CC(C)c1nc2c(-c3ccccc3)cc(-c3ccccc3)nc2[nH]1
Standard InChI: InChI=1S/C21H19N3/c1-14(2)20-23-19-17(15-9-5-3-6-10-15)13-18(22-21(19)24-20)16-11-7-4-8-12-16/h3-14H,1-2H3,(H,22,23,24)
Standard InChI Key: REXYMDQLBZWOMA-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A1 receptor 17603 Activities
Adenosine A2a receptor 16305 Activities
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Adenosine A3 receptor 15931 Activities
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Adenosine receptors; A1 & A2a 250 Activities
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Adenosine A2b receptor 7672 Activities
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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 |
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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: 313.40 | Molecular Weight (Monoisotopic): 313.1579 | AlogP: 5.42 | #Rotatable Bonds: 3 |
| Polar Surface Area: 41.57 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.75 | CX Basic pKa: 3.12 | CX LogP: 5.46 | CX LogD: 5.46 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.55 | Np Likeness Score: -0.68 |
References
| 1. Chang LC, von Frijtag Drabbe Künzel JK, Mulder-Krieger T, Westerhout J, Spangenberg T, Brussee J, Ijzerman AP.. (2007) 2,6,8-trisubstituted 1-deazapurines as adenosine receptor antagonists., 50 (4): [PMID:17300165] [10.1021/jm0607956] |
Source
Source(1):