| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4463923
Max Phase: Preclinical
Molecular Formula: C14H8N4O7
Molecular Weight: 344.24
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N#C/C(=C(/O)c1cc(O)c(O)c([N+](=O)[O-])c1)c1cnc(C(=O)O)cn1
Standard InChI: InChI=1S/C14H8N4O7/c15-3-7(8-4-17-9(5-16-8)14(22)23)12(20)6-1-10(18(24)25)13(21)11(19)2-6/h1-2,4-5,19-21H,(H,22,23)/b12-7-
Standard InChI Key: UXCXCXWWUWHXPC-GHXNOFRVSA-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: 344.24 | Molecular Weight (Monoisotopic): 344.0393 | AlogP: 1.44 | #Rotatable Bonds: 4 |
| Polar Surface Area: 190.70 | Molecular Species: ACID | HBA: 9 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.31 | CX Basic pKa: 0.11 | CX LogP: 0.60 | CX LogD: -6.26 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.21 | Np Likeness Score: -0.48 |
References
| 1. (2018) FTO inhibitors, |
Source
Source(1):