| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5273440
Max Phase: Preclinical
Molecular Formula: C8H10N2O2
Molecular Weight: 166.18
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1ccc(OC)nc1
Standard InChI: InChI=1S/C8H10N2O2/c1-9-8(11)6-3-4-7(12-2)10-5-6/h3-5H,1-2H3,(H,9,11)
Standard InChI Key: KEWWNDNFWZNNLD-UHFFFAOYSA-N
Associated Targets(Human)
Nicotinamide N-methyltransferase 469 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
Properties
| Molecular Weight: 166.18 | Molecular Weight (Monoisotopic): 166.0742 | AlogP: 0.45 | #Rotatable Bonds: 2 |
| Polar Surface Area: 51.22 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.96 | CX Basic pKa: 2.38 | CX LogP: 0.27 | CX LogD: 0.27 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.69 | Np Likeness Score: -2.02 |
References
| 1. Iyamu ID, Huang R.. (2021) Mechanisms and inhibitors of nicotinamide N-methyltransferase., 12 (8.0): [PMID:34458733] [10.1039/D1MD00016K] |
Source
Source(1):