| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA503030
Max Phase: Preclinical
Molecular Formula: C6H6N2O3
Molecular Weight: 154.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1n[nH]c2c1OCC2
Standard InChI: InChI=1S/C6H6N2O3/c9-6(10)4-5-3(7-8-4)1-2-11-5/h1-2H2,(H,7,8)(H,9,10)
Standard InChI Key: OYBLGJJZUPBHEJ-UHFFFAOYSA-N
Associated Targets(non-human)
Hydroxycarboxylic acid receptor 2 55 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 154.12 | Molecular Weight (Monoisotopic): 154.0378 | AlogP: 0.04 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.21 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.83 | CX Basic pKa: | CX LogP: -0.11 | CX LogD: -3.36 |
| Aromatic Rings: 1 | Heavy Atoms: 11 | QED Weighted: 0.60 | Np Likeness Score: -0.83 |
References
| 1. Boatman PD, Richman JG, Semple G.. (2008) Nicotinic acid receptor agonists., 51 (24): [PMID:18983141] [10.1021/jm800896z] |
Source
Source(1):