| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3137477
Max Phase: Preclinical
Molecular Formula: C22H28F3N3O
Molecular Weight: 407.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(C)O)N1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
Standard InChI: InChI=1S/C22H28F3N3O/c1-3-21(16(2)29)27-13-10-19(11-14-27)28(20-5-4-12-26-15-20)18-8-6-17(7-9-18)22(23,24)25/h4-9,12,15-16,19,21,29H,3,10-11,13-14H2,1-2H3
Standard InChI Key: CIJXDSNTGMSJOR-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: 407.48 | Molecular Weight (Monoisotopic): 407.2184 | AlogP: 4.86 | #Rotatable Bonds: 6 |
| Polar Surface Area: 39.60 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.05 | CX LogP: 3.99 | CX LogD: 2.33 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.74 | Np Likeness Score: -1.05 |
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):