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ID: ALA290643
Max Phase: Preclinical
Molecular Formula: C18H21ClN4O3
Molecular Weight: 376.84
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCn1c(=O)c2nc(-c3ccc(Cl)cc3OC)[nH]c2n(CCC)c1=O
Standard InChI: InChI=1S/C18H21ClN4O3/c1-4-8-22-16-14(17(24)23(9-5-2)18(22)25)20-15(21-16)12-7-6-11(19)10-13(12)26-3/h6-7,10H,4-5,8-9H2,1-3H3,(H,20,21)
Standard InChI Key: SENICTHRDKBJSR-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2b receptor 7672 Activities
Associated Targets(non-human)
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: 376.84 | Molecular Weight (Monoisotopic): 376.1302 | AlogP: 3.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.91 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.36 | CX Basic pKa: 1.45 | CX LogP: 3.42 | CX LogD: 3.16 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.72 | Np Likeness Score: -1.02 |
References
| 1. Daly JW, Padgett WL, Shamim MT.. (1986) Analogues of 1,3-dipropyl-8-phenylxanthine: enhancement of selectivity at A1-adenosine receptors by aryl substituents., 29 (8): [PMID:3016270] [10.1021/jm00158a034] |
| 2. Kim SA, Marshall MA, Melman N, Kim HS, Müller CE, Linden J, Jacobson KA.. (2002) Structure-activity relationships at human and rat A2B adenosine receptors of xanthine derivatives substituted at the 1-, 3-, 7-, and 8-positions., 45 (11): [PMID:12014951] [10.1021/jm0104318] |
Source
Source(1):