| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2413156
Max Phase: Preclinical
Molecular Formula: C42H60N2O2
Molecular Weight: 624.95
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](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccccc12
Standard InChI: InChI=1S/C42H60N2O2/c1-5-27-25-44-21-18-28(27)22-39(44)40(46)34-24-30(43-38-9-7-6-8-32(34)38)12-10-26(2)35-14-15-36-33-13-11-29-23-31(45)16-19-41(29,3)37(33)17-20-42(35,36)4/h5-9,24,26-29,31,33,35-37,39-40,45-46H,1,10-23,25H2,2-4H3/t26-,27+,28+,29-,31-,33+,35-,36+,37+,39+,40+,41+,42-/m1/s1
Standard InChI Key: QZKRSGVUNAFTLB-NXFHQTIWSA-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: 624.95 | Molecular Weight (Monoisotopic): 624.4655 | AlogP: 8.75 | #Rotatable Bonds: 7 |
| Polar Surface Area: 56.59 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.89 | CX Basic pKa: 9.08 | CX LogP: 8.05 | CX LogD: 6.36 |
| Aromatic Rings: 2 | Heavy Atoms: 46 | QED Weighted: 0.30 | Np Likeness Score: 1.55 |
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):