| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290039
Max Phase: Preclinical
Molecular Formula: C5H4ClN
Molecular Weight: 113.55
Associated Items:
Representations
Canonical SMILES: Clc1ccncc1
Standard InChI: InChI=1S/C5H4ClN/c6-5-1-3-7-4-2-5/h1-4H
Standard InChI Key: PVMNPAUTCMBOMO-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: 113.55 | Molecular Weight (Monoisotopic): 113.0032 | AlogP: 1.74 | #Rotatable Bonds: 0 |
| Polar Surface Area: 12.89 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.98 | CX LogP: 1.36 | CX LogD: 1.36 |
| Aromatic Rings: 1 | Heavy Atoms: 7 | QED Weighted: 0.50 | Np Likeness Score: -1.62 |
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):