| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3356393
Max Phase: Preclinical
Molecular Formula: C37H43ClN6O
Molecular Weight: 586.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2cc3nc4ccccc4n(-c4ccccc4)c-3c/c2=N/CCCCC23CCCCN2CCCC3)cn1.Cl
Standard InChI: InChI=1S/C37H42N6O.ClH/c1-44-36-18-17-28(27-39-36)40-32-25-33-35(43(29-13-3-2-4-14-29)34-16-6-5-15-30(34)41-33)26-31(32)38-22-10-7-19-37-20-8-11-23-42(37)24-12-9-21-37;/h2-6,13-18,25-27,40H,7-12,19-24H2,1H3;1H/b38-31-;
Standard InChI Key: ZNBGJZNRWMIMDM-NSBAYXRBSA-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 |
|---|
Leishmania braziliensis 1091 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 586.78 | Molecular Weight (Monoisotopic): 586.3420 | AlogP: 7.76 | #Rotatable Bonds: 9 |
| Polar Surface Area: 67.57 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.28 | CX LogP: 7.27 | CX LogD: 5.05 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.14 | Np Likeness Score: -0.88 |
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):