ID: ALA4740629
Chembl Id: CHEMBL4740629
PubChem CID: 146449599
Max Phase: Preclinical
Molecular Formula: C16H12Br2N2O5
Molecular Weight: 472.09
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOC(=O)COc1cccc2c1[n+]([O-])c1cc(Br)c(Br)cc1[n+]2[O-]
Standard InChI: InChI=1S/C16H12Br2N2O5/c1-2-24-15(21)8-25-14-5-3-4-11-16(14)20(23)13-7-10(18)9(17)6-12(13)19(11)22/h3-7H,2,8H2,1H3
Standard InChI Key: PUUPBVJSULDVAT-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: 472.09 | Molecular Weight (Monoisotopic): 469.9113 | AlogP: 2.73 | #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: 2.40 | CX LogP: 2.55 | CX LogD: 2.55 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.25 | Np Likeness Score: -0.38 |
| 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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