| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2012694
Max Phase: Preclinical
Molecular Formula: C19H29N5O5
Molecular Weight: 407.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCn1c(=O)c2c(ncn2[C@@H]2O[C@H](C(=O)NC)C[C@H]2O)n(CCCC)c1=O
Standard InChI: InChI=1S/C19H29N5O5/c1-4-6-8-22-15-14(17(27)23(19(22)28)9-7-5-2)24(11-21-15)18-12(25)10-13(29-18)16(26)20-3/h11-13,18,25H,4-10H2,1-3H3,(H,20,26)/t12-,13+,18-/m1/s1
Standard InChI Key: WQOIHXVHHNMZJZ-FHSNZYRGSA-N
Associated Targets(non-human)
Adenosine A1 receptor 6163 Activities
Adenosine A3 receptor 846 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 407.47 | Molecular Weight (Monoisotopic): 407.2169 | AlogP: 0.35 | #Rotatable Bonds: 8 |
| Polar Surface Area: 120.38 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.49 | CX Basic pKa: | CX LogP: 0.75 | CX LogD: 0.75 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.65 | Np Likeness Score: -0.32 |
References
| 1. Tosh DK, Phan K, Deflorian F, Wei Q, Gao ZG, Jacobson KA.. (2011) Truncated (N)-Methanocarba Nucleosides as A(1) Adenosine Receptor Agonists and Partial Agonists: Overcoming Lack of a Recognition Element., 2 (8): [PMID:21858244] [10.1021/ml200114q] |
Source
Source(1):