ID: ALA4796076
Chembl Id: CHEMBL4796076
PubChem CID: 135124550
Max Phase: Preclinical
Molecular Formula: C18H18N2O5
Molecular Weight: 342.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOC(=O)COc1cccc2c1[n+]([O-])c1cc(C)c(C)cc1[n+]2[O-]
Standard InChI: InChI=1S/C18H18N2O5/c1-4-24-17(21)10-25-16-7-5-6-13-18(16)20(23)15-9-12(3)11(2)8-14(15)19(13)22/h5-9H,4,10H2,1-3H3
Standard InChI Key: RLYROCFKRTUBOV-UHFFFAOYSA-N
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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: Unknown | 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: 342.35 | Molecular Weight (Monoisotopic): 342.1216 | AlogP: 1.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 89.41 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.90 | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.31 | Np Likeness Score: -0.46 |
| 1. Viktorsson, Elvar Orn, Aesoy, Reidun, Stoa, Sindre, Lekve, Viola, Doskeland, Stein Ove, Herfindal, Lars, Rongved, Pal. (2021) New prodrugs and analogs of the phenazine 5,10-dioxide natural products iodinin and myxin promote selective cytotoxicity towards human acute myeloid leukemia cells, 12 (5.0): [PMID:34124675] [10.1039/d1md00020a] |
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