ID: ALA150266
Chembl Id: CHEMBL150266
PubChem CID: 5275538
Max Phase: Preclinical
Molecular Formula: C22H15BrClNO3
Molecular Weight: 456.72
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(Cl)cc2c(C(=O)OCc3ccco3)cc(-c3ccc(Br)cc3)nc12
Standard InChI: InChI=1S/C22H15BrClNO3/c1-13-9-16(24)10-18-19(22(26)28-12-17-3-2-8-27-17)11-20(25-21(13)18)14-4-6-15(23)7-5-14/h2-11H,12H2,1H3
Standard InChI Key: FFOCYOZUAILUNQ-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 456.72 | Molecular Weight (Monoisotopic): 454.9924 | AlogP: 6.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 52.33 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.27 | CX LogP: 6.84 | CX LogD: 6.84 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.33 | Np Likeness Score: -1.44 |
| 1. Yu XY, Hill JM, Yu G, Yang Y, Kluge AF, Keith D, Finn J, Gallant P, Silverman J, Lim A.. (2001) A series of quinoline analogues as potent inhibitors of C. albicans prolyl tRNA synthetase., 11 (4): [PMID:11229766] [10.1016/s0960-894x(00)00697-1] |
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