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ID: ALA3407774
Max Phase: Preclinical
Molecular Formula: C20H20N8O3
Molecular Weight: 420.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4cnccn4)nc31)[C@H](O)[C@@H]2O
Standard InChI: InChI=1S/C20H20N8O3/c1-21-17-13-18(27-12(26-17)4-3-10-8-23-5-6-24-10)28(9-25-13)14-11-7-20(11,19(31)22-2)16(30)15(14)29/h5-6,8-9,11,14-16,29-30H,7H2,1-2H3,(H,22,31)(H,21,26,27)/t11-,14-,15+,16+,20+/m1/s1
Standard InChI Key: HJBSZHIETZPEQW-NQWXTVAOSA-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 & A3 1051 Activities
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Plasma 7708 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Liver microsome 8277 Activities
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Associated Targets(non-human)
Adenosine A1 receptor 162 Activities
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Adenosine A2a receptor 87 Activities
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Adenosine A3 receptor 257 Activities
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Mus musculus 284745 Activities
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Plasma 10718 Activities
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Plasma 6361 Activities
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Liver microsome 4459 Activities
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Liver 8163 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: 420.43 | Molecular Weight (Monoisotopic): 420.1658 | AlogP: -0.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 150.97 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.12 | CX Basic pKa: 3.37 | CX LogP: -1.12 | CX LogD: -1.12 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: 0.02 |
References
| 1. Tosh DK, Finley A, Paoletta S, Moss SM, Gao ZG, Gizewski ET, Auchampach JA, Salvemini D, Jacobson KA.. (2014) In vivo phenotypic screening for treating chronic neuropathic pain: modification of C2-arylethynyl group of conformationally constrained A3 adenosine receptor agonists., 57 (23): [PMID:25422861] [10.1021/jm501021n] |
Source
Source(1):