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ID: ALA51192
Max Phase: Preclinical
Molecular Formula: C19H20FN5O
Molecular Weight: 353.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(O)(C#Cc1nc(N)c2nc(-c3cccc(F)c3)n(C)c2n1)CC
Standard InChI: InChI=1S/C19H20FN5O/c1-4-19(26,5-2)10-9-14-22-16(21)15-18(23-14)25(3)17(24-15)12-7-6-8-13(20)11-12/h6-8,11,26H,4-5H2,1-3H3,(H2,21,22,23)
Standard InChI Key: NPLLJKJORHIIMF-UHFFFAOYSA-N
Associated Targets(Human)
Adenosine A2b receptor 7672 Activities
Adenosine A1 receptor 17603 Activities
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Adenosine A2a receptor 16305 Activities
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Adenosine A3 receptor 15931 Activities
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Associated Targets(non-human)
Adenosine A2b receptor 205 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: 353.40 | Molecular Weight (Monoisotopic): 353.1652 | AlogP: 2.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 89.85 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.99 | CX Basic pKa: 3.59 | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: -0.76 |
References
| 1. Harada H, Asano O, Hoshino Y, Yoshikawa S, Matsukura M, Kabasawa Y, Niijima J, Kotake Y, Watanabe N, Kawata T, Inoue T, Horizoe T, Yasuda N, Minami H, Nagata K, Murakami M, Nagaoka J, Kobayashi S, Tanaka I, Abe S.. (2001) 2-Alkynyl-8-aryl-9-methyladenines as novel adenosine receptor antagonists: their synthesis and structure-activity relationships toward hepatic glucose production induced via agonism of the A(2B) receptor., 44 (2): [PMID:11170626] [10.1021/jm990499b] |
Source
Source(1):