ID: ALA3322195
Chembl Id: CHEMBL3322195
Cas Number: 61130-78-7
PubChem CID: 21722616
Max Phase: Preclinical
Molecular Formula: C10H9N5O2
Molecular Weight: 231.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2-c1ccc(CO)o1
Standard InChI: InChI=1S/C10H9N5O2/c11-9-8-10(13-4-12-9)15(5-14-8)7-2-1-6(3-16)17-7/h1-2,4-5,16H,3H2,(H2,11,12,13)
Standard InChI Key: PCVSGOKFMHYKSA-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| 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: 231.22 | Molecular Weight (Monoisotopic): 231.0756 | AlogP: 0.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 102.99 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.82 | CX Basic pKa: 3.05 | CX LogP: -0.27 | CX LogD: -0.27 |
| Aromatic Rings: 3 | Heavy Atoms: 17 | QED Weighted: 0.66 | Np Likeness Score: -0.27 |
| 1. Kaci M, Uttaro JP, Lefort V, Mathé C, El Amri C, Périgaud C.. (2014) Synthesis of {[5-(adenin-9-yl)-2-furyl]methoxy}methyl phosphonic acid and evaluations against human adenylate kinases., 24 (17): [PMID:25091927] [10.1016/j.bmcl.2014.07.036] |
Source(1):
