| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4569935
Max Phase: Preclinical
Molecular Formula: C14H9N3O5
Molecular Weight: 299.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccn1
Standard InChI: InChI=1S/C14H9N3O5/c15-7-9(10-3-1-2-4-16-10)13(19)8-5-11(17(21)22)14(20)12(18)6-8/h1-6,18-20H/b13-9-
Standard InChI Key: CZEORYFJWFRVAZ-LCYFTJDESA-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 |
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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 |
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Properties
| Molecular Weight: 299.24 | Molecular Weight (Monoisotopic): 299.0542 | AlogP: 2.35 | #Rotatable Bonds: 3 |
| Polar Surface Area: 140.51 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.19 | CX Basic pKa: 2.57 | CX LogP: 1.78 | CX LogD: -1.46 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.26 | Np Likeness Score: -0.77 |
References
| 1. (2018) FTO inhibitors, |
Source
Source(1):