ID: ALA4785778
Chembl Id: CHEMBL4785778
PubChem CID: 137185439
Max Phase: Preclinical
Molecular Formula: C10H10N2O3
Molecular Weight: 206.20
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1c(C)[n+]([O-])c2c(O)cccc2[n+]1[O-]
Standard InChI: InChI=1S/C10H10N2O3/c1-6-7(2)12(15)10-8(11(6)14)4-3-5-9(10)13/h3-5,13H,1-2H3
Standard InChI Key: JYGWETSEFAJYOT-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: 206.20 | Molecular Weight (Monoisotopic): 206.0691 | AlogP: 0.43 | #Rotatable Bonds: 0 |
| Polar Surface Area: 74.11 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.55 | CX Basic pKa: 2.01 | CX LogP: -0.84 | CX LogD: -2.43 |
| Aromatic Rings: 2 | Heavy Atoms: 15 | QED Weighted: 0.50 | Np Likeness Score: 0.35 |
| 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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