ID: ALA149973
Chembl Id: CHEMBL149973
PubChem CID: 5275531
Max Phase: Preclinical
Molecular Formula: C17H8Br2F3NO2
Molecular Weight: 475.06
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(-c2ccc(Br)cc2)nc2c(C(F)(F)F)cc(Br)cc12
Standard InChI: InChI=1S/C17H8Br2F3NO2/c18-9-3-1-8(2-4-9)14-7-12(16(24)25)11-5-10(19)6-13(15(11)23-14)17(20,21)22/h1-7H,(H,24,25)
Standard InChI Key: FBQTXJDDFXHOGW-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 |
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| Molecular Weight: 475.06 | Molecular Weight (Monoisotopic): 472.8874 | AlogP: 6.14 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.55 | CX Basic pKa: ┄ | CX LogP: 6.24 | CX LogD: 2.88 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -0.93 |
| 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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