| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4461072
Max Phase: Preclinical
Molecular Formula: C14H15N3O6
Molecular Weight: 321.29
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=O)/C(C#N)=C(\O)c1cc(O)c(O)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C14H15N3O6/c1-3-16(4-2)14(21)9(7-15)12(19)8-5-10(17(22)23)13(20)11(18)6-8/h5-6,18-20H,3-4H2,1-2H3/b12-9-
Standard InChI Key: AQEGWQCIVFGGMQ-XFXZXTDPSA-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: 321.29 | Molecular Weight (Monoisotopic): 321.0961 | AlogP: 1.67 | #Rotatable Bonds: 5 |
| Polar Surface Area: 147.93 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.86 | CX Basic pKa: | CX LogP: 0.88 | CX LogD: -2.57 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.19 | Np Likeness Score: -1.06 |
References
| 1. (2018) FTO inhibitors, |
| 2. Perry GS, Das M, Woon ECY.. (2021) Inhibition of AlkB Nucleic Acid Demethylases: Promising New Epigenetic Targets., 64 (23.0): [PMID:34792334] [10.1021/acs.jmedchem.1c01694] |
Source
Source(2):