| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2413281
Max Phase: Preclinical
Molecular Formula: C43H62N2O4
Molecular Weight: 670.98
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](O)C[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccc(OC)cc12
Standard InChI: InChI=1S/C43H62N2O4/c1-6-26-24-45-18-15-27(26)19-38(45)41(48)33-22-29(44-37-12-9-31(49-5)23-32(33)37)8-7-25(2)34-10-11-35-40-36(14-17-43(34,35)4)42(3)16-13-30(46)20-28(42)21-39(40)47/h6,9,12,22-23,25-28,30,34-36,38-41,46-48H,1,7-8,10-11,13-21,24H2,2-5H3/t25-,26+,27+,28+,30-,34-,35+,36+,38+,39-,40+,41+,42+,43-/m1/s1
Standard InChI Key: LNKKBXWJACJWBS-CPNGHUSXSA-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: 670.98 | Molecular Weight (Monoisotopic): 670.4710 | AlogP: 7.73 | #Rotatable Bonds: 8 |
| Polar Surface Area: 86.05 | Molecular Species: BASE | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.91 | CX Basic pKa: 8.98 | CX LogP: 6.58 | CX LogD: 4.99 |
| Aromatic Rings: 2 | Heavy Atoms: 49 | QED Weighted: 0.25 | Np Likeness Score: 1.58 |
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):