ID: ALA150407
Chembl Id: CHEMBL150407
PubChem CID: 44367229
Max Phase: Preclinical
Molecular Formula: C17H11BrClNO3
Molecular Weight: 392.64
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(-c2ccc(Br)cc2)nc2c(CO)cc(Cl)cc12
Standard InChI: InChI=1S/C17H11BrClNO3/c18-11-3-1-9(2-4-11)15-7-14(17(22)23)13-6-12(19)5-10(8-21)16(13)20-15/h1-7,21H,8H2,(H,22,23)
Standard InChI Key: DUOBHYYPJLHJLP-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: 392.64 | Molecular Weight (Monoisotopic): 390.9611 | AlogP: 4.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 70.42 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.55 | CX Basic pKa: ┄ | CX LogP: 4.43 | CX LogD: 1.07 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.69 | Np Likeness Score: -0.90 |
| 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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