ID: ALA4566571
Chembl Id: CHEMBL4566571
PubChem CID: 134409835
Max Phase: Preclinical
Molecular Formula: C7H7N5O3
Molecular Weight: 209.16
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(O)c1nonc1NCn1cccn1
Standard InChI: InChI=1S/C7H7N5O3/c13-7(14)5-6(11-15-10-5)8-4-12-3-1-2-9-12/h1-3H,4H2,(H,8,11)(H,13,14)
Standard InChI Key: JNIKMMAQKAEOSI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 209.16 | Molecular Weight (Monoisotopic): 209.0549 | AlogP: 0.03 | #Rotatable Bonds: 4 |
| Polar Surface Area: 106.07 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.96 | CX Basic pKa: 2.34 | CX LogP: 0.53 | CX LogD: -2.53 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.73 | Np Likeness Score: -2.19 |
| 1. Bosc D, Camberlein V, Gealageas R, Castillo-Aguilera O, Deprez B, Deprez-Poulain R.. (2020) Kinetic Target-Guided Synthesis: Reaching the Age of Maturity., 63 (8): [PMID:31820982] [10.1021/acs.jmedchem.9b01183] |
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