ID: ALA151039
Chembl Id: CHEMBL151039
PubChem CID: 44367066
Max Phase: Preclinical
Molecular Formula: C18H11BrClN5O2
Molecular Weight: 444.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(Cl)cc2c(C(=O)Oc3nn[nH]n3)cc(-c3ccc(Br)cc3)nc12
Standard InChI: InChI=1S/C18H11BrClN5O2/c1-9-6-12(20)7-13-14(17(26)27-18-22-24-25-23-18)8-15(21-16(9)13)10-2-4-11(19)5-3-10/h2-8H,1H3,(H,22,23,24,25)
Standard InChI Key: FFBGLVSIBIKUOL-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: 444.68 | Molecular Weight (Monoisotopic): 442.9785 | AlogP: 4.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.65 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 5.04 | CX Basic pKa: 1.06 | CX LogP: 6.05 | CX LogD: 4.51 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.47 | Np Likeness Score: -1.61 |
| 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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