| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3356376
Max Phase: Preclinical
Molecular Formula: C32H30Cl3N5
Molecular Weight: 554.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Clc1ccc(Nc2cc3nc4ccccc4n(-c4ccc(Cl)cc4)c-3c/c2=N/CC23CCCN2CCC3)cc1
Standard InChI: InChI=1S/C32H29Cl2N5.ClH/c33-22-7-11-24(12-8-22)36-28-19-29-31(20-27(28)35-21-32-15-3-17-38(32)18-4-16-32)39(25-13-9-23(34)10-14-25)30-6-2-1-5-26(30)37-29;/h1-2,5-14,19-20,36H,3-4,15-18,21H2;1H/b35-27-;
Standard InChI Key: LVXONIIGVXGEKG-KFJXUXSUSA-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: 554.53 | Molecular Weight (Monoisotopic): 553.1800 | AlogP: 7.71 | #Rotatable Bonds: 5 |
| 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: 9.62 | CX LogP: 7.34 | CX LogD: 5.14 |
| Aromatic Rings: 3 | Heavy Atoms: 39 | QED Weighted: 0.23 | Np Likeness Score: -0.84 |
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):