ID: ALA1950315
Chembl Id: CHEMBL1950315
PubChem CID: 13792578
Max Phase: Preclinical
Molecular Formula: C12H10BrNO4
Molecular Weight: 312.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)CCc1c(C(=O)O)[nH]c2ccc(Br)cc12
Standard InChI: InChI=1S/C12H10BrNO4/c13-6-1-3-9-8(5-6)7(2-4-10(15)16)11(14-9)12(17)18/h1,3,5,14H,2,4H2,(H,15,16)(H,17,18)
Standard InChI Key: KZIVTXGQTLYXSD-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: 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: 312.12 | Molecular Weight (Monoisotopic): 310.9793 | AlogP: 2.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 90.39 | Molecular Species: ACID | HBA: 2 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.17 | CX Basic pKa: | CX LogP: 2.50 | CX LogD: -4.26 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: -0.22 |
| 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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