| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA562933
Max Phase: Preclinical
Molecular Formula: C14H25N3O2
Molecular Weight: 267.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCN(CCC(C)C)c1cc(C(=O)O)n[nH]1
Standard InChI: InChI=1S/C14H25N3O2/c1-10(2)5-7-17(8-6-11(3)4)13-9-12(14(18)19)15-16-13/h9-11H,5-8H2,1-4H3,(H,15,16)(H,18,19)
Standard InChI Key: GPNCYCRENCHIDB-UHFFFAOYSA-N
Associated Targets(Human)
HM74 nicotinic acid GPCR 353 Activities
Hydroxycarboxylic acid receptor 2 1903 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 267.37 | Molecular Weight (Monoisotopic): 267.1947 | AlogP: 3.01 | #Rotatable Bonds: 8 |
| 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: 3.74 | CX LogD: 0.54 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.76 | Np Likeness Score: -0.56 |
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):