| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1907708
Max Phase: Preclinical
Molecular Formula: C19H18N4
Molecular Weight: 302.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](Cc1ccccc1)Nc1[nH]c2ccccc2c2ncnc1-2
Standard InChI: InChI=1S/C19H18N4/c1-13(11-14-7-3-2-4-8-14)22-19-18-17(20-12-21-18)15-9-5-6-10-16(15)23-19/h2-10,12-13,22-23H,11H2,1H3/t13-/m1/s1
Standard InChI Key: MUUDMNHZFNRQNG-CYBMUJFWSA-N
Associated Targets(non-human)
Adenosine A1 receptor 1027 Activities
Adenosine A1 receptor 6163 Activities
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Adenosine A2 receptor 1828 Activities
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Adenosine receptors; A1 & A2 886 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: 302.38 | Molecular Weight (Monoisotopic): 302.1531 | AlogP: 4.11 | #Rotatable Bonds: 4 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.35 | CX Basic pKa: 1.99 | CX LogP: 3.90 | CX LogD: 3.86 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.60 | Np Likeness Score: -0.49 |
References
| 1. van Galen PJ, Nissen P, van Wijngaarden I, IJzerman AP, Soudijn W.. (1991) 1H-imidazo[4,5-c]quinolin-4-amines: novel non-xanthine adenosine antagonists., 34 (3): [PMID:2002461] [10.1021/jm00107a046] |
Source
Source(1):