| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4531642
Max Phase: Preclinical
Molecular Formula: C12H7N3O4S
Molecular Weight: 289.27
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1nccs1
Standard InChI: InChI=1S/C12H7N3O4S/c13-6-8(12-14-1-2-20-12)3-7-4-9(15(18)19)11(17)10(16)5-7/h1-5,16-17H/b8-3+
Standard InChI Key: SZQBYTXWOZKRHD-FPYGCLRLSA-N
Associated Targets(Human)
FTO Tchem Alpha-ketoglutarate-dependent dioxygenase FTO (473 Activities)
COMT Tclin Catechol O-methyltransferase (404 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 289.27 | Molecular Weight (Monoisotopic): 289.0157 | AlogP: 2.53 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.28 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.62 | CX Basic pKa: 1.11 | CX LogP: 2.40 | CX LogD: 0.81 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.39 | Np Likeness Score: -1.18 |
References
| 1. (2018) FTO inhibitors, |
Source
Source(1):