| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3356388
Max Phase: Preclinical
Molecular Formula: C37H40ClF2N5
Molecular Weight: 591.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Fc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(F)cc4)c-3c/c2=N/CCCCC23CCCCN2CCCC3)cc1
Standard InChI: InChI=1S/C37H39F2N5.ClH/c38-27-11-15-29(16-12-27)41-33-25-34-36(44(30-17-13-28(39)14-18-30)35-10-2-1-9-31(35)42-34)26-32(33)40-22-6-3-19-37-20-4-7-23-43(37)24-8-5-21-37;/h1-2,9-18,25-26,41H,3-8,19-24H2;1H/b40-32-;
Standard InChI Key: MRONDNVEHREZKH-RXOLFVDPSA-N
Associated Targets(non-human)
Leishmania infantum 5912 Activities
Leishmania tropica 461 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 591.75 | Molecular Weight (Monoisotopic): 591.3174 | AlogP: 8.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 45.45 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.27 | CX LogP: 8.33 | CX LogD: 6.26 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.15 | Np Likeness Score: -0.74 |
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):