| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4590326
Max Phase: Preclinical
Molecular Formula: C15H16N4O5
Molecular Weight: 332.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#C/C(C(=O)N1CCCCC1)=C(/N)c1cc(O)c(O)c([N+](=O)[O-])c1
Standard InChI: InChI=1S/C15H16N4O5/c16-8-10(15(22)18-4-2-1-3-5-18)13(17)9-6-11(19(23)24)14(21)12(20)7-9/h6-7,20-21H,1-5,17H2/b13-10-
Standard InChI Key: AKIKPBKNKXYPEE-RAXLEYEMSA-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: 332.32 | Molecular Weight (Monoisotopic): 332.1121 | AlogP: 1.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 153.72 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.19 | CX Basic pKa: | CX LogP: 0.38 | CX LogD: -0.79 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.25 | Np Likeness Score: -0.99 |
References
| 1. (2018) FTO inhibitors, |
Source
Source(1):