ID: ALA5269776
Chembl Id: CHEMBL5269776
Max Phase: Preclinical
Molecular Formula: C4H3NO4
Molecular Weight: 129.07
Associated Items:
Canonical SMILES: O=C(O)c1nocc1O
Standard InChI: InChI=1S/C4H3NO4/c6-2-1-9-5-3(2)4(7)8/h1,6H,(H,7,8)
Standard InChI Key: CGLGFQXJBUOAAP-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: 129.07 | Molecular Weight (Monoisotopic): 129.0062 | AlogP: 0.08 | #Rotatable Bonds: 1 |
| Polar Surface Area: 83.56 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.58 | CX Basic pKa: ┄ | CX LogP: 0.73 | CX LogD: -4.35 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.56 | Np Likeness Score: -0.32 |
| 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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