| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5287755
Chembl Id: CHEMBL5287755
Max Phase: Preclinical
Molecular Formula: C34H37Cl2N3O7
Molecular Weight: 670.59
Associated Items:
Names and Identifiers
Canonical SMILES: C[C@H]1[C@H](OC(=O)CCC(=O)Nc2ccc3ncnc(Cc4ccc(Cl)c(Cl)c4)c3c2)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Standard InChI: InChI=1S/C34H37Cl2N3O7/c1-18-4-7-24-19(2)31(43-32-34(24)23(18)12-13-33(3,44-32)45-46-34)42-30(41)11-10-29(40)39-21-6-9-27-22(16-21)28(38-17-37-27)15-20-5-8-25(35)26(36)14-20/h5-6,8-9,14,16-19,23-24,31-32H,4,7,10-13,15H2,1-3H3,(H,39,40)/t18-,19-,23+,24+,31-,32-,33+,34-/m1/s1
Standard InChI Key: WQLQYWUPARUVTD-GMLSHVKOSA-N
Alternative Forms
Associated Targets(Human)
CCRF-CEM (65223 Activities)
ADR5000 cell line (115 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Associated Targets(non-human)
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: | 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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Calculated Properties
| Molecular Weight: 670.59 | Molecular Weight (Monoisotopic): 669.2009 | AlogP: 7.00 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.10 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.98 | CX Basic pKa: 2.03 | CX LogP: 7.16 | CX LogD: 7.16 |
| Aromatic Rings: 3 | Heavy Atoms: 46 | QED Weighted: 0.21 | Np Likeness Score: 1.04 |
References
| 1. Patel OPS, Beteck RM, Legoabe LJ.. (2021) Exploration of artemisinin derivatives and synthetic peroxides in antimalarial drug discovery research., 213 [PMID:33508479] [10.1016/j.ejmech.2021.113193] |
Source
Source(1):