ID: ALA345300
Chembl Id: CHEMBL345300
Cas Number: 13605-87-3
PubChem CID: 680333
Max Phase: Preclinical
Molecular Formula: C20H13NO2
Molecular Weight: 299.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(-c2ccc3ccccc3c2)nc2ccccc12
Standard InChI: InChI=1S/C20H13NO2/c22-20(23)17-12-19(21-18-8-4-3-7-16(17)18)15-10-9-13-5-1-2-6-14(13)11-15/h1-12H,(H,22,23)
Standard InChI Key: LLMCWSJMTWWINZ-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: 299.33 | Molecular Weight (Monoisotopic): 299.0946 | AlogP: 4.75 | #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: 3.57 | CX Basic pKa: 1.23 | CX LogP: 4.81 | CX LogD: 1.45 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.58 | Np Likeness Score: -0.70 |
| 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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