| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4454339
Max Phase: Preclinical
Molecular Formula: C6H6N6O3
Molecular Weight: 210.15
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1nonc1NCn1ccnn1
Standard InChI: InChI=1S/C6H6N6O3/c13-6(14)4-5(10-15-9-4)7-3-12-2-1-8-11-12/h1-2H,3H2,(H,7,10)(H,13,14)
Standard InChI Key: JXAIQWOTUABKOO-UHFFFAOYSA-N
Associated Targets(Human)
Signal transducer and activator of transcription 5B 90 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 210.15 | Molecular Weight (Monoisotopic): 210.0501 | AlogP: -0.57 | #Rotatable Bonds: 4 |
| Polar Surface Area: 118.96 | Molecular Species: ACID | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.95 | CX Basic pKa: 0.69 | CX LogP: 0.28 | CX LogD: -2.91 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.69 | Np Likeness Score: -1.91 |
References
| 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] |
Source
Source(1):