| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2413276
Max Phase: Preclinical
Molecular Formula: C46H64N2O5
Molecular Weight: 725.03
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](O)c1cc(CC[C@@H](C)[C@H]2CC[C@H]3[C@@H]4[C@H](OC(C)=O)C[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccccc12
Standard InChI: InChI=1S/C46H64N2O5/c1-7-30-26-48-21-18-31(30)22-41(48)44(51)36-25-33(47-40-11-9-8-10-35(36)40)13-12-27(2)37-14-15-38-43-39(17-20-46(37,38)6)45(5)19-16-34(52-28(3)49)23-32(45)24-42(43)53-29(4)50/h7-11,25,27,30-32,34,37-39,41-44,51H,1,12-24,26H2,2-6H3/t27-,30+,31+,32+,34-,37-,38+,39+,41+,42-,43+,44+,45+,46-/m1/s1
Standard InChI Key: FNOOLLROWQSNJG-MLJYPXHLSA-N
Associated Targets(Human)
WI-38 (2654 Activities)
Associated Targets(non-human)
Trypanosoma brucei brucei (13300 Activities)
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Plasmodium falciparum (966862 Activities)
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Leishmania mexicana mexicana (27 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: 725.03 | Molecular Weight (Monoisotopic): 724.4815 | AlogP: 8.87 | #Rotatable Bonds: 9 |
| Polar Surface Area: 88.96 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.89 | CX Basic pKa: 9.08 | CX LogP: 7.62 | CX LogD: 5.93 |
| Aromatic Rings: 2 | Heavy Atoms: 53 | QED Weighted: 0.20 | Np Likeness Score: 1.51 |
References
| 1. Leverrier A, Bero J, Frédérich M, Quetin-Leclercq J, Palermo J.. (2013) Antiparasitic hybrids of Cinchona alkaloids and bile acids., 66 [PMID:23816880] [10.1016/j.ejmech.2013.06.004] |
Source
Source(1):