ID: ALA1950179
Chembl Id: CHEMBL1950179
PubChem CID: 57396325
Max Phase: Preclinical
Molecular Formula: C14H17IN2O4
Molecular Weight: 404.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)/C(CCCC(=O)O)=N\Nc1ccc(I)cc1
Standard InChI: InChI=1S/C14H17IN2O4/c1-2-21-14(20)12(4-3-5-13(18)19)17-16-11-8-6-10(15)7-9-11/h6-9,16H,2-5H2,1H3,(H,18,19)/b17-12-
Standard InChI Key: QSWXGJDRYMYJSD-ATVHPVEESA-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: 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: 404.20 | Molecular Weight (Monoisotopic): 404.0233 | AlogP: 2.88 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.99 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.11 | CX Basic pKa: | CX LogP: 4.12 | CX LogD: 0.17 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.30 | Np Likeness Score: -0.65 |
| 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] |
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