| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3356379
Max Phase: Preclinical
Molecular Formula: C30H30ClN5
Molecular Weight: 459.60
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.c1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N/CCN2CCCC2)cc1
Standard InChI: InChI=1S/C30H29N5.ClH/c1-3-11-23(12-4-1)32-27-21-28-30(22-26(27)31-17-20-34-18-9-10-19-34)35(24-13-5-2-6-14-24)29-16-8-7-15-25(29)33-28;/h1-8,11-16,21-22,32H,9-10,17-20H2;1H/b31-26-;
Standard InChI Key: JMEGMZSLUNHZCF-VSOZIWPHSA-N
Associated Targets(non-human)
Leishmania infantum 5912 Activities
Leishmania tropica 461 Activities
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Leishmania braziliensis 1091 Activities
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Plasmodium falciparum 966862 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: 459.60 | Molecular Weight (Monoisotopic): 459.2423 | AlogP: 5.87 | #Rotatable Bonds: 6 |
| Polar Surface Area: 45.45 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.66 | CX LogP: 5.75 | CX LogD: 4.44 |
| Aromatic Rings: 3 | Heavy Atoms: 35 | QED Weighted: 0.32 | Np Likeness Score: -0.99 |
References
| 1. Barteselli A, Casagrande M, Basilico N, Parapini S, Rusconi CM, Tonelli M, Boido V, Taramelli D, Sparatore F, Sparatore A.. (2015) Clofazimine analogs with antileishmanial and antiplasmodial activity., 23 (1): [PMID:25497962] [10.1016/j.bmc.2014.11.028] |
Source
Source(1):