| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4753037
Max Phase: Preclinical
Molecular Formula: C8H5ClN2O4
Molecular Weight: 228.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])/C(Cl)=C/c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C8H5ClN2O4/c9-8(11(14)15)5-6-1-3-7(4-2-6)10(12)13/h1-5H/b8-5+
Standard InChI Key: YVKSKDUKJHYERJ-VMPITWQZSA-N
Associated Targets(Human)
FBP1 Tchem Fructose-1,6-bisphosphatase (1199 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: 228.59 | Molecular Weight (Monoisotopic): 227.9938 | AlogP: 2.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.28 | Molecular Species: | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.89 | CX LogD: 2.89 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.45 | Np Likeness Score: -0.80 |
References
| 1. Han X,Huang Y,Wei L,Chen H,Guo Y,Tang Z,Hu W,Xia Q,Wang Q,Yan J,Ren Y. (2020) Biological evaluation and SAR analysis of novel covalent inhibitors against fructose-1,6-bisphosphatase., 28 (18): [PMID:32828433] [10.1016/j.bmc.2020.115624] |
Source
Source(1):