| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4780322
Max Phase: Preclinical
Molecular Formula: C22H24N2O6
Molecular Weight: 412.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC(=O)Oc1cccc2c1[n+]([O-])c1cccc(OC(=O)CCCC)c1[n+]2[O-]
Standard InChI: InChI=1S/C22H24N2O6/c1-3-5-13-19(25)29-17-11-7-9-15-21(17)23(27)16-10-8-12-18(22(16)24(15)28)30-20(26)14-6-4-2/h7-12H,3-6,13-14H2,1-2H3
Standard InChI Key: VJUOPDDRIYTQMH-UHFFFAOYSA-N
Associated Targets(Human)
MOLM-13 2241 Activities
Associated Targets(non-human)
NRK 373 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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H9c2 3506 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: Unknown | 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 |
|---|
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: 412.44 | Molecular Weight (Monoisotopic): 412.1634 | AlogP: 3.45 | #Rotatable Bonds: 8 |
| Polar Surface Area: 106.48 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.13 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.18 | Np Likeness Score: -0.03 |
References
| 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] |
Source
Source(1):