| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3392933
Max Phase: Preclinical
Molecular Formula: C24H28F3N3O3
Molecular Weight: 463.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C)c2c(Oc3cccc(C(F)(F)F)c3)c(OC)cc(N[C@H](C)CCCN)c2n1
Standard InChI: InChI=1S/C24H28F3N3O3/c1-14-11-20(32-4)30-22-18(29-15(2)7-6-10-28)13-19(31-3)23(21(14)22)33-17-9-5-8-16(12-17)24(25,26)27/h5,8-9,11-13,15,29H,6-7,10,28H2,1-4H3/t15-/m1/s1
Standard InChI Key: LBHLFPGPEGDCJG-OAHLLOKOSA-N
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
Trypanosoma brucei rhodesiense 7991 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Leishmania donovani 89745 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: 463.50 | Molecular Weight (Monoisotopic): 463.2083 | AlogP: 5.91 | #Rotatable Bonds: 9 |
| Polar Surface Area: 78.63 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.20 | CX LogP: 4.97 | CX LogD: 2.37 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -0.63 |
References
| 1. Kaiser M, Mäser P, Tadoori LP, Ioset JR, Brun R.. Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning, [10.6019/CHEMBL3392926] |
Source
Source(1):