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ID: ALA2314405
Max Phase: Preclinical
Molecular Formula: C21H21ClI2N2O
Molecular Weight: 606.67
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(CCNCc1ccc(Cl)cc1)COc1c(I)cc(I)c2cccnc12
Standard InChI: InChI=1S/C21H21ClI2N2O/c1-14(8-10-25-12-15-4-6-16(22)7-5-15)13-27-21-19(24)11-18(23)17-3-2-9-26-20(17)21/h2-7,9,11,14,25H,8,10,12-13H2,1H3
Standard InChI Key: XESVDBWKQYGELW-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: 606.67 | Molecular Weight (Monoisotopic): 605.9432 | AlogP: 6.29 | #Rotatable Bonds: 8 |
| Polar Surface Area: 34.15 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.52 | CX LogP: 6.74 | CX LogD: 4.65 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.24 | Np Likeness Score: -0.63 |
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):