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ID: ALA2170792
Max Phase: Preclinical
Molecular Formula: C19H24ClN5O2
Molecular Weight: 389.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(N[C@@H](CC3CC3)C3CC3)nc(Cl)nc21
Standard InChI: InChI=1S/C19H24ClN5O2/c20-19-23-17(22-12(9-3-4-9)5-8-1-2-8)13-18(24-19)25(7-21-13)14-10-6-11(10)15(26)16(14)27/h7-12,14-16,26-27H,1-6H2,(H,22,23,24)/t10-,11+,12-,14+,15+,16-/m0/s1
Standard InChI Key: OSRIGBPVOYCSJJ-RJUOPTFYSA-N
Associated Targets(Human)
Adenosine A1 receptor 17603 Activities
Adenosine A3 receptor 15931 Activities
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Adenosine A2a receptor 16305 Activities
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Associated Targets(non-human)
Enterovirus A71 1246 Activities
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Vero 76 245 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: 389.89 | Molecular Weight (Monoisotopic): 389.1619 | AlogP: 2.38 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.09 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.35 | CX Basic pKa: 1.74 | CX LogP: 1.92 | CX LogD: 1.92 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.66 | Np Likeness Score: 0.31 |
References
| 1. Tosh DK, Paoletta S, Deflorian F, Phan K, Moss SM, Gao ZG, Jiang X, Jacobson KA.. (2012) Structural sweet spot for A1 adenosine receptor activation by truncated (N)-methanocarba nucleosides: receptor docking and potent anticonvulsant activity., 55 (18): [PMID:22921089] [10.1021/jm300965a] |
| 2. Tosh DK,Toti KS,Hurst BL,Julander JG,Jacobson KA. (2020) Structure activity relationship of novel antiviral nucleosides against Enterovirus A71., 30 (23): [PMID:33031923] [10.1016/j.bmcl.2020.127599] |
Source
Source(1):