| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2413278
Max Phase: Preclinical
Molecular Formula: C43H62N2O3
Molecular Weight: 654.98
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]4CC[C@@H]5C[C@H](O)CC[C@]5(C)[C@H]4CC[C@]23C)nc2ccc(OC)cc12
Standard InChI: InChI=1S/C43H62N2O3/c1-6-27-25-45-20-17-28(27)21-40(45)41(47)35-23-30(44-39-14-10-32(48-5)24-34(35)39)9-7-26(2)36-12-13-37-33-11-8-29-22-31(46)15-18-42(29,3)38(33)16-19-43(36,37)4/h6,10,14,23-24,26-29,31,33,36-38,40-41,46-47H,1,7-9,11-13,15-22,25H2,2-5H3/t26-,27+,28+,29-,31-,33+,36-,37+,38+,40+,41-,42+,43-/m1/s1
Standard InChI Key: KOCRAMCALPDVJN-BAFZOEKRSA-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: 654.98 | Molecular Weight (Monoisotopic): 654.4760 | AlogP: 8.76 | #Rotatable Bonds: 8 |
| Polar Surface Area: 65.82 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.91 | CX Basic pKa: 8.98 | CX LogP: 7.89 | CX LogD: 6.30 |
| Aromatic Rings: 2 | Heavy Atoms: 48 | QED Weighted: 0.28 | Np Likeness Score: 1.50 |
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):