FENTONIUM
ID: ALA3989849
Max Phase: Phase
Molecular Formula: C31H34NO4+
Molecular Weight: 484.62
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): Fentonium cation | Fentonium ion
Synonyms from Alternative Forms(2):
Canonical SMILES: C[N+]1(CC(=O)c2ccc(-c3ccccc3)cc2)[C@@H]2CC[C@H]1C[C@@H](OC(=O)[C@H](CO)c1ccccc1)C2
Standard InChI: InChI=1S/C31H34NO4/c1-32(20-30(34)25-14-12-23(13-15-25)22-8-4-2-5-9-22)26-16-17-27(32)19-28(18-26)36-31(35)29(21-33)24-10-6-3-7-11-24/h2-15,26-29,33H,16-21H2,1H3/q+1/t26-,27+,28+,29-,32?/m1/s1
Standard InChI Key: CSYZZFNWCDOVIM-OCTNZTSRSA-N
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: Yes | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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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: 484.62 | Molecular Weight (Monoisotopic): 484.2482 | AlogP: 5.00 | #Rotatable Bonds: 8 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.29 | CX LogD: 0.29 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.28 | Np Likeness Score: 0.39 |
References
| 1. WHO Anatomical Therapeutic Chemical Classification, |
Source
Source(1):