| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3392928
Max Phase: Preclinical
Molecular Formula: C43H51N3O11
Molecular Weight: 785.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CO[C@H]1/C=C/O[C@]2(C)Oc3c(C)c(O)c4c(O)c(c5c(nc6cc(C)ccn65)c4c3C2=O)NC(=O)/C(C)=C\C=C\[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(C)=O)[C@H]1C
Standard InChI: InChI=1S/C43H51N3O11/c1-19-14-16-46-28(18-19)44-32-29-30-37(50)25(7)40-31(29)41(52)43(9,57-40)55-17-15-27(54-10)22(4)39(56-26(8)47)24(6)36(49)23(5)35(48)20(2)12-11-13-21(3)42(53)45-33(34(32)46)38(30)51/h11-18,20,22-24,27,35-36,39,48-51H,1-10H3,(H,45,53)/b12-11+,17-15+,21-13-/t20-,22-,23+,24-,27-,35-,36+,39+,43+/m0/s1
Standard InChI Key: NZCRJKRKKOLAOJ-ZXYFGDMBSA-N
Associated Targets(non-human)
Trypanosoma brucei rhodesiense 7991 Activities
Trypanosoma cruzi 99888 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Leishmania donovani 89745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 785.89 | Molecular Weight (Monoisotopic): 785.3524 | AlogP: 6.16 | #Rotatable Bonds: 2 |
| Polar Surface Area: 198.38 | Molecular Species: ACID | HBA: 13 | HBD: 5 |
| #RO5 Violations: 3 | HBA (Lipinski): 14 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 6.42 | CX Basic pKa: 5.88 | CX LogP: 4.59 | CX LogD: 3.93 |
| Aromatic Rings: 4 | Heavy Atoms: 57 | QED Weighted: 0.11 | Np Likeness Score: 1.64 |
References
| 1. Kaiser M, Mäser P, Tadoori LP, Ioset JR, Brun R.. Antiprotozoal Activity Profiling of Approved Drugs: A Starting Point toward Drug Repositioning, [10.6019/CHEMBL3392926] |
Source
Source(1):