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HYALADIONE
ID: ALA2042412
Max Phase: Preclinical
Molecular Formula: C7H6ClNO2S
Molecular Weight: 203.65
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): Hyaladione
Synonyms from Alternative Forms(1):
Canonical SMILES: CSC1=CC(=O)C(N)=C(Cl)C1=O
Standard InChI: InChI=1S/C7H6ClNO2S/c1-12-4-2-3(10)6(9)5(8)7(4)11/h2H,9H2,1H3
Standard InChI Key: MFGNJGTUYKIUAR-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 203.65 | Molecular Weight (Monoisotopic): 202.9808 | AlogP: 0.79 | #Rotatable Bonds: 1 |
| Polar Surface Area: 60.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.64 | CX LogD: 0.64 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.64 | Np Likeness Score: 1.02 |
References
| 1. Okanya PW, Mohr KI, Gerth K, Steinmetz H, Huch V, Jansen R, Müller R.. (2012) Hyaladione, an S-methyl cyclohexadiene-dione from Hyalangium minutum., 75 (4): [PMID:22497473] [10.1021/np200776v] |
