ID: ALA3798040
Chembl Id: CHEMBL3798040
Cas Number: 1330624-42-4
PubChem CID: 53375080
Max Phase: Preclinical
Molecular Formula: C12H8ClFN4
Molecular Weight: 262.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Fc1ccc(Nc2n[nH]c3cccnc23)cc1Cl
Standard InChI: InChI=1S/C12H8ClFN4/c13-8-6-7(3-4-9(8)14)16-12-11-10(17-18-12)2-1-5-15-11/h1-6H,(H2,16,17,18)
Standard InChI Key: SBDWTBISUBYOMI-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 262.68 | Molecular Weight (Monoisotopic): 262.0422 | AlogP: 3.49 | #Rotatable Bonds: 2 |
| Polar Surface Area: 53.60 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.90 | CX Basic pKa: 2.76 | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.74 | Np Likeness Score: -2.23 |
| 1. Gogliotti RD, Engers DW, Garcia-Barrantes PM, Panarese JD, Gentry PR, Blobaum AL, Morrison RD, Daniels JS, Thompson AD, Jones CK, Conn PJ, Niswender CM, Lindsley CW, Hopkins CR.. (2016) Discovery of 3-aminopicolinamides as metabotropic glutamate receptor subtype 4 (mGlu4) positive allosteric modulator warheads engendering CNS exposure and in vivo efficacy., 26 (12): [PMID:27131990] [10.1016/j.bmcl.2016.04.041] |
| 2. (2015) Pyrazolopyridine, pyrarolopyrazine, pyrazolopyrimidine, pyrazolothiophene and pyrazolothiazole compounds as MGLUR4 allosteric potentiators, compositions, and methods of treating neurological dysfunction, |
| 3. Engers DW, Bollinger SR, Engers JL, Panarese JD, Breiner MM, Gregro A, Blobaum AL, Bronson JJ, Wu YJ, Macor JE, Rodriguez AL, Zamorano R, Conn PJ, Lindsley CW, Niswender CM, Hopkins CR.. (2018) Discovery and characterization of N-(1,3-dialkyl-1H-indazol-6-yl)-1H-pyrazolo[4,3-b]pyridin-3-amine scaffold as mGlu4 positive allosteric modulators that mitigate CYP1A2 induction liability., 28 (15): [PMID:29958762] [10.1016/j.bmcl.2018.06.034] |
| 4. Bollinger SR, Engers DW, Panarese JD, West M, Engers JL, Loch MT, Rodriguez AL, Blobaum AL, Jones CK, Thompson Gray A, Conn PJ, Lindsley CW, Niswender CM, Hopkins CR.. (2018) Discovery, Structure-Activity Relationship, and Biological Characterization of a Novel Series of 6-((1 H-Pyrazolo[4,3- b]pyridin-3-yl)amino)-benzo[ d]isothiazole-3-carboxamides as Positive Allosteric Modulators of the Metabotropic Glutamate Receptor 4 (mGlu4)., 62 (1): [PMID:30247901] [10.1021/acs.jmedchem.8b00994] |
| 5. Kent CN,Fulton MG,Stillwell KJ,Dickerson JW,Loch MT,Rodriguez AL,Blobaum AL,Boutaud O,Rook JL,Niswender CM,Conn PJ,Lindsley CW. (2021) Discovery and optimization of a novel CNS penetrant series of mGlu PAMs based on a 1,4-thiazepane core with in vivo efficacy in a preclinical Parkinsonian model., 37 [PMID:33556572] [10.1016/j.bmcl.2021.127838] |
| 6. Zhong Z, He X, Ge J, Zhu J, Yao C, Cai H, Ye XY, Xie T, Bai R.. (2022) Discovery of small-molecule compounds and natural products against Parkinson's disease: Pathological mechanism and structural modification., 237 [PMID:35462165] [10.1016/j.ejmech.2022.114378] |
Source(2):
