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ID: ALA3137480
Max Phase: Preclinical
Molecular Formula: C22H19F6N5
Molecular Weight: 467.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1ccc(N(c2cncnc2)C2CCN(c3ccc(C(F)(F)F)nc3)CC2)cc1
Standard InChI: InChI=1S/C22H19F6N5/c23-21(24,25)15-1-3-16(4-2-15)33(19-11-29-14-30-12-19)17-7-9-32(10-8-17)18-5-6-20(31-13-18)22(26,27)28/h1-6,11-14,17H,7-10H2
Standard InChI Key: YVSDMZMKZZKBMX-UHFFFAOYSA-N
Associated Targets(Human)
Cytochrome P450 3A4 53859 Activities
Associated Targets(non-human)
Trypanosoma cruzi 99888 Activities
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L6 7924 Activities
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Trypanosoma brucei rhodesiense 7991 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: 467.42 | Molecular Weight (Monoisotopic): 467.1545 | AlogP: 5.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 45.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.56 | CX LogP: 4.56 | CX LogD: 4.56 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.46 | Np Likeness Score: -1.31 |
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):