ID: ALA150993
Chembl Id: CHEMBL150993
Cas Number: 342017-99-6
PubChem CID: 997453
Max Phase: Preclinical
Molecular Formula: C18H14BrNO2
Molecular Weight: 356.22
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(C)c2nc(-c3ccc(Br)cc3)cc(C(=O)O)c2c1
Standard InChI: InChI=1S/C18H14BrNO2/c1-10-7-11(2)17-14(8-10)15(18(21)22)9-16(20-17)12-3-5-13(19)6-4-12/h3-9H,1-2H3,(H,21,22)
Standard InChI Key: GBORHFHYPAQPQQ-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: 356.22 | Molecular Weight (Monoisotopic): 355.0208 | AlogP: 4.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 50.19 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.60 | CX Basic pKa: 1.35 | CX LogP: 5.62 | CX LogD: 2.27 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.70 | Np Likeness Score: -1.04 |
| 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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