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ID: ALA606438
Max Phase: Preclinical
Molecular Formula: C12H13N5O4
Molecular Weight: 291.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C#C[C@H](O)[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H13N5O4/c1-2-5(18)9-7(19)8(20)12(21-9)17-4-16-6-10(13)14-3-15-11(6)17/h1,3-5,7-9,12,18-20H,(H2,13,14,15)/t5-,7-,8+,9+,12?/m0/s1
Standard InChI Key: HDHDZFOKOBYFND-QHHQSULJSA-N
Associated Targets(non-human)
Adenosine A1 receptor 6163 Activities
Adenosine A2a receptor 3360 Activities
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Adenosine A2b receptor 205 Activities
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Adenosine A3 receptor 846 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: 291.27 | Molecular Weight (Monoisotopic): 291.0968 | AlogP: -1.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 139.54 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.21 | CX Basic pKa: 4.92 | CX LogP: -1.80 | CX LogD: -1.80 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.47 | Np Likeness Score: 1.14 |
References
| 1. Matsuda A, Kosaki H, Saitoh Y, Yoshimura Y, Minakawa N, Nakata H.. (1998) Nucleosides and nucleotides. 177. 9-(6,7-dideoxy-beta-D-allo-hept-5- ynofuranosyl)adenine: a selective and potent ligand for P3 purinoceptor-like protein., 41 (15): [PMID:9667957] [10.1021/jm9802822] |
Source
Source(1):