| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA552463
Max Phase: Preclinical
Molecular Formula: C18H29N3O2
Molecular Weight: 319.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(N(CC2CCCCC2)CC2CCCCC2)[nH]n1
Standard InChI: InChI=1S/C18H29N3O2/c22-18(23)16-11-17(20-19-16)21(12-14-7-3-1-4-8-14)13-15-9-5-2-6-10-15/h11,14-15H,1-10,12-13H2,(H,19,20)(H,22,23)
Standard InChI Key: WXGQJQOYLWEFQC-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: 319.45 | Molecular Weight (Monoisotopic): 319.2260 | AlogP: 4.07 | #Rotatable Bonds: 6 |
| 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: 3.93 | CX Basic pKa: 1.33 | CX LogP: 4.75 | CX LogD: 1.54 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -0.55 |
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):