| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA553435
Max Phase: Preclinical
Molecular Formula: C11H11N3O2
Molecular Weight: 217.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(NCc2ccccc2)[nH]n1
Standard InChI: InChI=1S/C11H11N3O2/c15-11(16)9-6-10(14-13-9)12-7-8-4-2-1-3-5-8/h1-6H,7H2,(H,15,16)(H2,12,13,14)
Standard InChI Key: VZEACCMDIGEZNI-UHFFFAOYSA-N
Associated Targets(Human)
HM74 nicotinic acid GPCR 353 Activities
Hydroxycarboxylic acid receptor 2 1903 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 217.23 | Molecular Weight (Monoisotopic): 217.0851 | AlogP: 1.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 78.01 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.94 | CX Basic pKa: 1.36 | CX LogP: 1.61 | CX LogD: -1.60 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.73 | Np Likeness Score: -1.11 |
References
| 1. Skinner PJ, Webb PJ, Sage CR, Dang TH, Pride CC, Chen R, Tamura SY, Richman JG, Connolly DT, Semple G.. (2009) 5-N,N-Disubstituted 5-aminopyrazole-3-carboxylic acids are highly potent agonists of GPR109b., 19 (15): [PMID:19524438] [10.1016/j.bmcl.2009.05.108] |
Source
Source(1):