| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4483038
Max Phase: Preclinical
Molecular Formula: C5H5N7O3
Molecular Weight: 211.14
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1nonc1NCn1cnnn1
Standard InChI: InChI=1S/C5H5N7O3/c13-5(14)3-4(9-15-8-3)6-1-12-2-7-10-11-12/h2H,1H2,(H,6,9)(H,13,14)
Standard InChI Key: YYSXYGJJDMHKTD-UHFFFAOYSA-N
Associated Targets(Human)
Signal transducer and activator of transcription 5B 90 Activities
Associated Targets(non-human)
Signal transducer and activator of transcription 5B 5 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 211.14 | Molecular Weight (Monoisotopic): 211.0454 | AlogP: -1.18 | #Rotatable Bonds: 4 |
| Polar Surface Area: 131.85 | Molecular Species: ACID | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.95 | CX Basic pKa: | CX LogP: -0.39 | CX LogD: -3.58 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.64 | Np Likeness Score: -2.37 |
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):