| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA553912
Max Phase: Preclinical
Molecular Formula: C16H29N3O2
Molecular Weight: 295.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCN(CCCCCC)c1cc(C(=O)O)n[nH]1
Standard InChI: InChI=1S/C16H29N3O2/c1-3-5-7-9-11-19(12-10-8-6-4-2)15-13-14(16(20)21)17-18-15/h13H,3-12H2,1-2H3,(H,17,18)(H,20,21)
Standard InChI Key: KREBUSYHTIBYKI-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: 295.43 | Molecular Weight (Monoisotopic): 295.2260 | AlogP: 4.07 | #Rotatable Bonds: 12 |
| Polar Surface Area: 69.22 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.94 | CX Basic pKa: 1.35 | CX LogP: 4.94 | CX LogD: 1.74 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: -0.46 |
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):