ID: ALA3322196
Chembl Id: CHEMBL3322196
PubChem CID: 118709949
Max Phase: Preclinical
Molecular Formula: C11H12N5O5P
Molecular Weight: 325.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ncnc2c1ncn2-c1ccc(COCP(=O)(O)O)o1
Standard InChI: InChI=1S/C11H12N5O5P/c12-10-9-11(14-4-13-10)16(5-15-9)8-2-1-7(21-8)3-20-6-22(17,18)19/h1-2,4-5H,3,6H2,(H2,12,13,14)(H2,17,18,19)
Standard InChI Key: YEXVBTGAEBOFCI-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: 325.22 | Molecular Weight (Monoisotopic): 325.0576 | AlogP: 0.64 | #Rotatable Bonds: 5 |
| Polar Surface Area: 149.52 | Molecular Species: ACID | HBA: 8 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 1.35 | CX Basic pKa: 4.03 | CX LogP: -2.68 | CX LogD: -3.34 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -0.36 |
| 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] |
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