ID: ALA5289593
Chembl Id: CHEMBL5289593
Max Phase: Preclinical
Molecular Formula: C26H36N4O6
Molecular Weight: 500.60
Associated Items:
Canonical SMILES: C[C@H]1[C@@H](OCC(O)Cn2cc(-c3cccc(N)c3)nn2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Standard InChI: InChI=1S/C26H36N4O6/c1-15-7-8-21-16(2)23(33-24-26(21)20(15)9-10-25(3,34-24)35-36-26)32-14-19(31)12-30-13-22(28-29-30)17-5-4-6-18(27)11-17/h4-6,11,13,15-16,19-21,23-24,31H,7-10,12,14,27H2,1-3H3/t15-,16-,19?,20+,21+,23+,24-,25-,26-/m1/s1
Standard InChI Key: XMQYAFDPDLYEJC-DMWBMRINSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 500.60 | Molecular Weight (Monoisotopic): 500.2635 | AlogP: 3.11 | #Rotatable Bonds: 6 |
| Polar Surface Area: 123.11 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.91 | CX Basic pKa: 3.54 | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 2 | Heavy Atoms: 36 | QED Weighted: 0.45 | Np Likeness Score: 1.42 |
| 1. Gao F, Sun Z, Kong F, Xiao J.. (2020) Artemisinin-derived hybrids and their anticancer activity., 188 [PMID:31945642] [10.1016/j.ejmech.2020.112044] |
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