ID: ALA4592393
Chembl Id: CHEMBL4592393
PubChem CID: 155568904
Max Phase: Preclinical
Molecular Formula: C9H9N7
Molecular Weight: 215.22
Molecule Type: Unknown
Associated Items:
Canonical SMILES: NNc1nc2ccccc2c2nc(N)nn12
Standard InChI: InChI=1S/C9H9N7/c10-8-13-7-5-3-1-2-4-6(5)12-9(14-11)16(7)15-8/h1-4H,11H2,(H2,10,15)(H,12,14)
Standard InChI Key: KBTBKQBREMLRON-UHFFFAOYSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 215.22 | Molecular Weight (Monoisotopic): 215.0919 | AlogP: 0.15 | #Rotatable Bonds: 1 |
| Polar Surface Area: 107.15 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.40 | CX LogP: 1.27 | CX LogD: 1.27 |
| Aromatic Rings: 3 | Heavy Atoms: 16 | QED Weighted: 0.39 | Np Likeness Score: -1.77 |
| 1. Köse M, Schiedel AC, Bauer AA, Poschenrieder H, Burbiel JC, Akkinepally RR, Stachel HD, Müller CE.. (2016) Focused screening to identify new adenosine kinase inhibitors., 24 (21): [PMID:27595538] [10.1016/j.bmc.2016.08.026] |
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