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ID: ALA2413274
Max Phase: Preclinical
Molecular Formula: C47H66N2O6
Molecular Weight: 755.05
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)nc2ccc(OC)cc12
Standard InChI: InChI=1S/C47H66N2O6/c1-8-30-26-49-20-17-31(30)21-42(49)45(52)37-24-33(48-41-14-11-34(53-7)25-36(37)41)10-9-27(2)38-12-13-39-44-40(16-19-47(38,39)6)46(5)18-15-35(54-28(3)50)22-32(46)23-43(44)55-29(4)51/h8,11,14,24-25,27,30-32,35,38-40,42-45,52H,1,9-10,12-13,15-23,26H2,2-7H3/t27-,30+,31+,32+,35-,38-,39+,40+,42+,43-,44+,45+,46+,47-/m1/s1
Standard InChI Key: PLNROVGQKIVNQX-RDAMQRJTSA-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: 755.05 | Molecular Weight (Monoisotopic): 754.4921 | AlogP: 8.87 | #Rotatable Bonds: 10 |
| Polar Surface Area: 98.19 | Molecular Species: BASE | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.91 | CX Basic pKa: 8.98 | CX LogP: 7.46 | CX LogD: 5.87 |
| Aromatic Rings: 2 | Heavy Atoms: 55 | QED Weighted: 0.19 | Np Likeness Score: 1.47 |
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):