| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3137476
Max Phase: Preclinical
Molecular Formula: C21H26N4O
Molecular Weight: 350.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(O)CN1CCC(N(c2ccc(C#N)cc2)c2cccnc2)CC1
Standard InChI: InChI=1S/C21H26N4O/c1-21(2,26)16-24-12-9-19(10-13-24)25(20-4-3-11-23-15-20)18-7-5-17(14-22)6-8-18/h3-8,11,15,19,26H,9-10,12-13,16H2,1-2H3
Standard InChI Key: IKHACWFDYVNHCT-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 3A4 53859 Activities
Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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L6 7924 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 350.47 | Molecular Weight (Monoisotopic): 350.2107 | AlogP: 3.33 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.39 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.77 | CX LogP: 2.31 | CX LogD: 0.92 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.90 | Np Likeness Score: -1.14 |
References
| 1. Martine Keenan, Paul W. Alexander, Jason H Chaplin, Michael J Abbott, Hugo Diao, Zhisen Wang, Wayne M Best, Catherine J Perez, Scott MJ Cornwall, Sarah K Keatley, RC Andrew Thompson, Susan A Charman, Karen L White, Eileen Ryan, Gong Chen, Jean-Robert Ioset, Thomas W von Geldern, Eric Chatelain. DNDi T. cruzi fenarimol series dataset from which preclinical candidate EPL-BS0967 was identified (see also related datasets: CHEMBL3137386 and CHEMBL2448688), [10.6019/CHEMBL3137440] |
Source
Source(1):