ID: ALA150896
Chembl Id: CHEMBL150896
PubChem CID: 5275526
Max Phase: Preclinical
Molecular Formula: C22H14BrNO3
Molecular Weight: 420.26
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(-c2ccc(Br)cc2)nc2ccc(-c3ccc(O)cc3)cc12
Standard InChI: InChI=1S/C22H14BrNO3/c23-16-6-1-14(2-7-16)21-12-19(22(26)27)18-11-15(5-10-20(18)24-21)13-3-8-17(25)9-4-13/h1-12,25H,(H,26,27)
Standard InChI Key: RPWZLVCFUYJNGM-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: 420.26 | Molecular Weight (Monoisotopic): 419.0157 | AlogP: 5.74 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.42 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.57 | CX Basic pKa: 1.20 | CX LogP: 5.93 | CX LogD: 2.58 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -0.53 |
| 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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