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ID: ALA2314393
Max Phase: Preclinical
Molecular Formula: C17H22ClIN2O
Molecular Weight: 432.73
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCCCOc1c(I)cc(Cl)c2cccnc12
Standard InChI: InChI=1S/C17H22ClIN2O/c1-3-21(4-2)10-5-6-11-22-17-15(19)12-14(18)13-8-7-9-20-16(13)17/h7-9,12H,3-6,10-11H2,1-2H3
Standard InChI Key: BVMOVFWTWMUMMR-UHFFFAOYSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
CHO 4503 Activities
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Fusarium solani 1274 Activities
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Aspergillus flavus 8875 Activities
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Candida albicans 78123 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: 432.73 | Molecular Weight (Monoisotopic): 432.0465 | AlogP: 4.99 | #Rotatable Bonds: 8 |
| Polar Surface Area: 25.36 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.32 | CX LogP: 4.82 | CX LogD: 1.99 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.43 | Np Likeness Score: -1.29 |
References
| 1. Vandekerckhove S, Müller C, Vogt D, Lategan C, Smith PJ, Chibale K, De Kimpe N, D'hooghe M.. (2013) Synthesis and antiplasmodial evaluation of novel (4-aminobutyloxy)quinolines., 23 (1): [PMID:23195733] [10.1016/j.bmcl.2012.10.094] |
| 2. Vandekerckhove S, Tran HG, Desmet T, D'hooghe M.. (2013) Evaluation of (4-aminobutyloxy)quinolines as a novel class of antifungal agents., 23 (16): [PMID:23838261] [10.1016/j.bmcl.2013.06.014] |
Source
Source(1):