ID: ALA4795504
Chembl Id: CHEMBL4795504
PubChem CID: 135124250
Max Phase: Preclinical
Molecular Formula: C17H15N3O4
Molecular Weight: 325.32
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C(Oc1cccc2c1[n+]([O-])c1ccccc1[n+]2[O-])N1CCCC1
Standard InChI: InChI=1S/C17H15N3O4/c21-17(18-10-3-4-11-18)24-15-9-5-8-14-16(15)20(23)13-7-2-1-6-12(13)19(14)22/h1-2,5-9H,3-4,10-11H2
Standard InChI Key: DVUDLLURVGEHHR-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: 325.32 | Molecular Weight (Monoisotopic): 325.1063 | AlogP: 1.85 | #Rotatable Bonds: 1 |
| 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: 2.03 | CX LogP: 1.31 | CX LogD: 1.31 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.39 | 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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