ID: ALA3577705
Chembl Id: CHEMBL3577705
PubChem CID: 122177968
Max Phase: Preclinical
Molecular Formula: C12H17N5O5
Molecular Weight: 311.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCOc1nc(N)c2nc(O)n(CCCC(=O)O)c2n1
Standard InChI: InChI=1S/C12H17N5O5/c1-21-5-6-22-11-15-9(13)8-10(16-11)17(12(20)14-8)4-2-3-7(18)19/h2-6H2,1H3,(H,14,20)(H,18,19)(H2,13,15,16)
Standard InChI Key: TUFWUTKPUSJVJH-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 311.30 | Molecular Weight (Monoisotopic): 311.1230 | AlogP: 0.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 145.61 | Molecular Species: ACID | HBA: 9 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.12 | CX Basic pKa: 4.16 | CX LogP: -0.37 | CX LogD: -2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.57 | Np Likeness Score: -0.82 |
| 1. Gao D, Liu Y, Diao Y, Gao N, Wang Z, Jiang W, Jin G.. (2015) Synthesis and Evaluation of Conjugates of Novel TLR7 Inert Ligands as Self-Adjuvanting Immunopotentiators., 6 (3): [PMID:25815141] [10.1021/ml5003647] |
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