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ID: ALA557298
Max Phase: Preclinical
Molecular Formula: C20H21N3O2
Molecular Weight: 335.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(N(CCc2ccccc2)CCc2ccccc2)[nH]n1
Standard InChI: InChI=1S/C20H21N3O2/c24-20(25)18-15-19(22-21-18)23(13-11-16-7-3-1-4-8-16)14-12-17-9-5-2-6-10-17/h1-10,15H,11-14H2,(H,21,22)(H,24,25)
Standard InChI Key: MGKKDEWPHZLIHV-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: 335.41 | Molecular Weight (Monoisotopic): 335.1634 | AlogP: 3.40 | #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: 3.93 | CX Basic pKa: 1.33 | CX LogP: 4.54 | CX LogD: 1.34 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.66 | Np Likeness Score: -0.53 |
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):