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ID: ALA3137482
Max Phase: Preclinical
Molecular Formula: C21H25F4N3
Molecular Weight: 395.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(F)CN1CCC(N(c2ccc(C(F)(F)F)cc2)c2cccnc2)CC1
Standard InChI: InChI=1S/C21H25F4N3/c1-20(2,22)15-27-12-9-18(10-13-27)28(19-4-3-11-26-14-19)17-7-5-16(6-8-17)21(23,24)25/h3-8,11,14,18H,9-10,12-13,15H2,1-2H3
Standard InChI Key: CFIZCTGVWKFBQU-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: 395.44 | Molecular Weight (Monoisotopic): 395.1985 | AlogP: 5.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 19.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 7.69 | CX LogP: 4.22 | CX LogD: 3.75 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.63 | Np Likeness Score: -1.18 |
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):