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ID: ALA219625
Max Phase: Preclinical
Molecular Formula: C23H21N3
Molecular Weight: 339.44
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): LUF-5816
Synonyms from Alternative Forms(1):
Canonical SMILES: c1ccc(-c2cc(-c3ccccc3)c3nc(C4CCCC4)[nH]c3n2)cc1
Standard InChI: InChI=1S/C23H21N3/c1-3-9-16(10-4-1)19-15-20(17-11-5-2-6-12-17)24-23-21(19)25-22(26-23)18-13-7-8-14-18/h1-6,9-12,15,18H,7-8,13-14H2,(H,24,25,26)
Standard InChI Key: LEUPSQCQJOFTFI-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: 339.44 | Molecular Weight (Monoisotopic): 339.1735 | AlogP: 5.95 | #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: 11.70 | CX Basic pKa: 3.07 | CX LogP: 5.88 | CX LogD: 5.88 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -0.63 |
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):