| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4476272
Max Phase: Preclinical
Molecular Formula: C14H9N3O4
Molecular Weight: 283.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccccn1
Standard InChI: InChI=1S/C14H9N3O4/c15-8-10(11-3-1-2-4-16-11)5-9-6-12(17(20)21)14(19)13(18)7-9/h1-7,18-19H/b10-5+
Standard InChI Key: XLQFAYLOZBDPGD-BJMVGYQFSA-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 |
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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: 283.24 | Molecular Weight (Monoisotopic): 283.0593 | AlogP: 2.47 | #Rotatable Bonds: 3 |
| Polar Surface Area: 120.28 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.63 | CX Basic pKa: 3.08 | CX LogP: 2.53 | CX LogD: 0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.39 | Np Likeness Score: -1.16 |
References
| 1. (2018) FTO inhibitors, |
Source
Source(1):