| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3356392
Max Phase: Preclinical
Molecular Formula: C36H41ClN6
Molecular Weight: 556.76
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.c1ccc(-n2c3c/c(=N/CCCCC45CCCCN4CCCC5)c(Nc4cccnc4)cc-3nc3ccccc32)cc1
Standard InChI: InChI=1S/C36H40N6.ClH/c1-2-14-29(15-3-1)42-34-17-5-4-16-30(34)40-33-25-32(39-28-13-12-21-37-27-28)31(26-35(33)42)38-22-9-6-18-36-19-7-10-23-41(36)24-11-8-20-36;/h1-5,12-17,21,25-27,39H,6-11,18-20,22-24H2;1H/b38-31-;
Standard InChI Key: TWLZYBSAJMIKRK-NSBAYXRBSA-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: 556.76 | Molecular Weight (Monoisotopic): 556.3314 | AlogP: 7.75 | #Rotatable Bonds: 8 |
| Polar Surface Area: 58.34 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.28 | CX LogP: 6.83 | CX LogD: 4.56 |
| Aromatic Rings: 3 | Heavy Atoms: 42 | QED Weighted: 0.16 | Np Likeness Score: -0.73 |
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):