| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4527360
Max Phase: Preclinical
Molecular Formula: C13H8N4O4
Molecular Weight: 284.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#C/C(=C\c1cc(O)c(O)c([N+](=O)[O-])c1)c1ccncn1
Standard InChI: InChI=1S/C13H8N4O4/c14-6-9(10-1-2-15-7-16-10)3-8-4-11(17(20)21)13(19)12(18)5-8/h1-5,7,18-19H/b9-3+
Standard InChI Key: PGODFSZKAINRJJ-YCRREMRBSA-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: 284.23 | Molecular Weight (Monoisotopic): 284.0546 | AlogP: 1.86 | #Rotatable Bonds: 3 |
| Polar Surface Area: 133.17 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.63 | CX Basic pKa: 1.12 | CX LogP: 1.82 | CX LogD: 0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.38 | Np Likeness Score: -1.12 |
References
| 1. (2018) FTO inhibitors, |
Source
Source(1):