| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2413275
Max Phase: Preclinical
Molecular Formula: C44H62N2O3
Molecular Weight: 666.99
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]4CC[C@@H]5C[C@H](OC(C)=O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccccc12
Standard InChI: InChI=1S/C44H62N2O3/c1-6-29-26-46-22-19-30(29)23-41(46)42(48)36-25-32(45-40-10-8-7-9-34(36)40)13-11-27(2)37-15-16-38-35-14-12-31-24-33(49-28(3)47)17-20-43(31,4)39(35)18-21-44(37,38)5/h6-10,25,27,29-31,33,35,37-39,41-42,48H,1,11-24,26H2,2-5H3/t27-,29+,30+,31-,33-,35+,37-,38+,39+,41+,42+,43+,44-/m1/s1
Standard InChI Key: FRBROEUUVRVANY-MFTVIKBBSA-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: 666.99 | Molecular Weight (Monoisotopic): 666.4760 | AlogP: 9.32 | #Rotatable Bonds: 8 |
| Polar Surface Area: 62.66 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.89 | CX Basic pKa: 9.08 | CX LogP: 8.49 | CX LogD: 6.80 |
| Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.22 | Np Likeness Score: 1.53 |
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):