ID: ALA5285616
Chembl Id: CHEMBL5285616
Max Phase: Preclinical
Molecular Formula: C4H5N3O3
Molecular Weight: 143.10
Associated Items:
Canonical SMILES: Cn1nc(O)c(C(=O)O)n1
Standard InChI: InChI=1S/C4H5N3O3/c1-7-5-2(4(9)10)3(8)6-7/h1H3,(H,6,8)(H,9,10)
Standard InChI Key: YTDMIQCYQDDGJY-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: | 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: 143.10 | Molecular Weight (Monoisotopic): 143.0331 | AlogP: -0.78 | #Rotatable Bonds: 1 |
| Polar Surface Area: 88.24 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 2.68 | CX Basic pKa: ┄ | CX LogP: 0.71 | CX LogD: -4.33 |
| Aromatic Rings: 1 | Heavy Atoms: 10 | QED Weighted: 0.54 | Np Likeness Score: -0.62 |
| 1. Mancini RS, Barden CJ, Weaver DF, Reed MA.. (2021) Furazans in Medicinal Chemistry., 64 (4.0): [PMID:33569941] [10.1021/acs.jmedchem.0c01901] |
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