| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3431443
Max Phase: Preclinical
Molecular Formula: C26H32Cl2N4O6
Molecular Weight: 494.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2nccc(NC(=O)C3(OC)CCN(CC(O)c4ccc5c(c4)OCCO5)CC3)c2n1.Cl.Cl
Standard InChI: InChI=1S/C26H30N4O6.2ClH/c1-33-23-6-4-18-24(29-23)19(7-10-27-18)28-25(32)26(34-2)8-11-30(12-9-26)16-20(31)17-3-5-21-22(15-17)36-14-13-35-21;;/h3-7,10,15,20,31H,8-9,11-14,16H2,1-2H3,(H,27,28,32);2*1H
Standard InChI Key: QQKSUMUUZYYBIY-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Leishmania donovani 89745 Activities
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Trypanosoma cruzi 99888 Activities
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Trypanosoma brucei brucei 13300 Activities
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Sterol 14-alpha demethylase 857 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: 494.55 | Molecular Weight (Monoisotopic): 494.2165 | AlogP: 2.56 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.27 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.06 | CX Basic pKa: 8.07 | CX LogP: 1.66 | CX LogD: 0.91 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.51 | Np Likeness Score: -0.84 |
References
| 1. Imanol Pena, M. Pilar Manzano, Juan Cantizani, Albane Kessler, Julio Alonso-Padilla, Ana I. Bardera, Emilio Alvarez, Gonzalo Colmenarejo, Ignacio Cotillo, Irene Roquero, Francisco de Dios-Anton, Vanessa Barroso, Ana Rodriguez, David W. Gray, Miguel Navarro, Vinod Kumar, Alexander Sherstnev, David Drewry, James R. Brown, Jose M. Fiandor & J. Julio Martin.. GSK Tres Cantos Anti-Kinetoplastid Screening (TCAKS) Data., [10.6019/CHEMBL3430912] |
Source
Source(1):