ID: ALA522461
Chembl Id: CHEMBL522461
PubChem CID: 17027571
Max Phase: Preclinical
Molecular Formula: C20H16BrN3O2
Molecular Weight: 410.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccccc1-c1cc(=O)n2nc(C)c(-c3ccc(Br)cc3)c2[nH]1
Standard InChI: InChI=1S/C20H16BrN3O2/c1-12-19(13-7-9-14(21)10-8-13)20-22-16(11-18(25)24(20)23-12)15-5-3-4-6-17(15)26-2/h3-11,22H,1-2H3
Standard InChI Key: OTGMHGDNTDQIRU-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: 410.27 | Molecular Weight (Monoisotopic): 409.0426 | AlogP: 4.44 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.39 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.04 | CX Basic pKa: 0.40 | CX LogP: 3.79 | CX LogD: 3.79 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -0.97 |
| 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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