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ID: ALA2261247
Max Phase: Preclinical
Molecular Formula: C17H13Cl3N2
Molecular Weight: 351.66
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(Cc1cc2ccccc2nc1Cl)c1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C17H13Cl3N2/c1-22(13-6-7-14(18)15(19)9-13)10-12-8-11-4-2-3-5-16(11)21-17(12)20/h2-9H,10H2,1H3
Standard InChI Key: XEMFTFBKBVSAMY-UHFFFAOYSA-N
Associated Targets(non-human)
Penicillium citrinum 522 Activities
Monascus purpureus 46 Activities
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Aspergillus flavus 8875 Activities
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Aspergillus niger 16508 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 351.66 | Molecular Weight (Monoisotopic): 350.0144 | AlogP: 5.83 | #Rotatable Bonds: 3 |
| Polar Surface Area: 16.13 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.60 | CX LogP: 6.00 | CX LogD: 6.00 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -1.58 |
References
| 1. Kumar S, Bawa S, Drabu S, Panda BP. (2011) Design and synthesis of 2-chloroquinoline derivatives as non-azoles antimycotic agents, 20 (8): [10.1007/s00044-010-9463-6] |
Source
Source(1):