ID: ALA1950316
Chembl Id: CHEMBL1950316
PubChem CID: 57390955
Max Phase: Preclinical
Molecular Formula: C12H10N2O6
Molecular Weight: 278.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCc1c(C(=O)O)[nH]c2ccc([N+](=O)[O-])cc12
Standard InChI: InChI=1S/C12H10N2O6/c15-10(16)4-2-7-8-5-6(14(19)20)1-3-9(8)13-11(7)12(17)18/h1,3,5,13H,2,4H2,(H,15,16)(H,17,18)
Standard InChI Key: PQHHEHIJRCJZRX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: Small molecule | 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: 278.22 | Molecular Weight (Monoisotopic): 278.0539 | AlogP: 1.79 | #Rotatable Bonds: 5 |
| Polar Surface Area: 133.53 | Molecular Species: ACID | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.24 | CX Basic pKa: | CX LogP: 1.67 | CX LogD: -5.05 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.56 | Np Likeness Score: -0.67 |
| 1. Akladios FN, Nadvi NA, Park J, Hanrahan JR, Kapoor V, Gorrell MD, Church WB.. (2012) Design and synthesis of novel inhibitors of human kynurenine aminotransferase-I., 22 (4): [PMID:22281190] [10.1016/j.bmcl.2011.12.138] |
| 2. Bie J, Liu S, Li Z, Mu Y, Xu B, Shen Z.. (2015) Discovery of novel indole derivatives as allosteric inhibitors of fructose-1,6-bisphosphatase., 90 [PMID:25461330] [10.1016/j.ejmech.2014.11.049] |
Source(1):
