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ID: ALA5281458
Chembl Id: CHEMBL5281458
Max Phase: Preclinical
Molecular Formula: C29H40ClN3O5
Molecular Weight: 546.11
Associated Items:
ID: ALA5281458
Chembl Id: CHEMBL5281458
Max Phase: Preclinical
Molecular Formula: C29H40ClN3O5
Molecular Weight: 546.11
Associated Items:
Canonical SMILES: C[C@H]1[C@@H](OCCNCCCNc2ccnc3cc(Cl)ccc23)O[C@@H]2O[C@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Standard InChI: InChI=1S/C29H40ClN3O5/c1-18-5-8-23-19(2)26(35-27-29(23)22(18)9-11-28(3,36-27)37-38-29)34-16-15-31-12-4-13-32-24-10-14-33-25-17-20(30)6-7-21(24)25/h6-7,10,14,17-19,22-23,26-27,31H,4-5,8-9,11-13,15-16H2,1-3H3,(H,32,33)/t18-,19-,22+,23+,26+,27-,28+,29-/m1/s1
Standard InChI Key: YWIIWXLVEZBANL-GURWGXRLSA-N
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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 |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 546.11 | Molecular Weight (Monoisotopic): 545.2656 | AlogP: 5.50 | #Rotatable Bonds: 9 |
Polar Surface Area: 83.10 | Molecular Species: BASE | HBA: 8 | HBD: 2 |
#RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
CX Acidic pKa: | CX Basic pKa: 9.59 | CX LogP: 5.21 | CX LogD: 2.81 |
Aromatic Rings: 2 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: 1.44 |
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] |
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