ID: ALA491398
Chembl Id: CHEMBL491398
PubChem CID: 2810247
Max Phase: Preclinical
Molecular Formula: C16H11BrF3N3O3
Molecular Weight: 430.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)Cc1cc(=O)n2nc(C(F)(F)F)c(-c3ccc(Br)cc3)c2[nH]1
Standard InChI: InChI=1S/C16H11BrF3N3O3/c1-26-12(25)7-10-6-11(24)23-15(21-10)13(14(22-23)16(18,19)20)8-2-4-9(17)5-3-8/h2-6,21H,7H2,1H3
Standard InChI Key: GQAIPIWUQNIUGJ-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: 430.18 | Molecular Weight (Monoisotopic): 428.9936 | AlogP: 3.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.69 | CX Basic pKa: ┄ | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.11 |
| 1. Mao J, Eoh H, He R, Wang Y, Wan B, Franzblau SG, Crick DC, Kozikowski AP.. (2008) Structure-activity relationships of compounds targeting mycobacterium tuberculosis 1-deoxy-D-xylulose 5-phosphate synthase., 18 (19): [PMID:18783951] [10.1016/j.bmcl.2008.08.034] |
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