ID: ALA4740610
Chembl Id: CHEMBL4740610
PubChem CID: 135124609
Max Phase: Preclinical
Molecular Formula: C20H23N3O4
Molecular Weight: 369.42
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCN(CC)C(=O)COc1cccc2c1[n+]([O-])c1cc(C)c(C)cc1[n+]2[O-]
Standard InChI: InChI=1S/C20H23N3O4/c1-5-21(6-2)19(24)12-27-18-9-7-8-15-20(18)23(26)17-11-14(4)13(3)10-16(17)22(15)25/h7-11H,5-6,12H2,1-4H3
Standard InChI Key: ZJWUKQFOCRZRPD-UHFFFAOYSA-N
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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: 369.42 | Molecular Weight (Monoisotopic): 369.1689 | AlogP: 2.12 | #Rotatable Bonds: 5 |
| Polar Surface Area: 83.42 | Molecular Species: NEUTRAL | HBA: 4 | 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: 1.89 | CX LogD: 1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.39 | Np Likeness Score: -0.81 |
| 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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