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ID: ALA1162942
Max Phase: Preclinical
Molecular Formula: C20H19N5O4
Molecular Weight: 393.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(=O)[C@H]1O[C@@H](n2cnc3c(N)nc(C#Cc4ccccc4)nc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C20H19N5O4/c1-2-12(26)17-15(27)16(28)20(29-17)25-10-22-14-18(21)23-13(24-19(14)25)9-8-11-6-4-3-5-7-11/h3-7,10,15-17,20,27-28H,2H2,1H3,(H2,21,23,24)/t15-,16+,17+,20+/m0/s1
Standard InChI Key: MBXWXPUSFDNWKE-TVKQPGBESA-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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Adenosine receptors; A2a & A3 373 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: 393.40 | Molecular Weight (Monoisotopic): 393.1437 | AlogP: 0.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 136.38 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.42 | CX Basic pKa: 3.41 | CX LogP: 2.04 | CX LogD: 2.04 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.54 | Np Likeness Score: 0.40 |
References
| 1. Volpini R, Dal Ben D, Lambertucci C, Taffi S, Vittori S, Klotz KN, Cristalli G.. (2007) N6-methoxy-2-alkynyladenosine derivatives as highly potent and selective ligands at the human A3 adenosine receptor., 50 (6): [PMID:17309246] [10.1021/jm060963u] |
Source
Source(1):