ID: ALA2206453
Chembl Id: CHEMBL2206453
PubChem CID: 71459677
Max Phase: Preclinical
Molecular Formula: C22H23ClF2N4O
Molecular Weight: 432.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [11CH3]Oc1ccc(F)c(F)c1C1CCN(c2ccn3c(CC4CC4)nnc3c2Cl)CC1
Standard InChI: InChI=1S/C22H23ClF2N4O/c1-30-17-5-4-15(24)21(25)19(17)14-6-9-28(10-7-14)16-8-11-29-18(12-13-2-3-13)26-27-22(29)20(16)23/h4-5,8,11,13-14H,2-3,6-7,9-10,12H2,1H3/i1-1
Standard InChI Key: JCAXAUNEKJYCFA-BJUDXGSMSA-N
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 432.90 | Molecular Weight (Monoisotopic): 432.1528 | AlogP: 5.01 | #Rotatable Bonds: 5 |
| Polar Surface Area: 42.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.23 | CX LogP: 4.00 | CX LogD: 4.00 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -1.24 |
| 1. Andrés JI, Alcázar J, Cid JM, De Angelis M, Iturrino L, Langlois X, Lavreysen H, Trabanco AA, Celen S, Bormans G.. (2012) Synthesis, evaluation, and radiolabeling of new potent positive allosteric modulators of the metabotropic glutamate receptor 2 as potential tracers for positron emission tomography imaging., 55 (20): [PMID:22992024] [10.1021/jm300912k] |
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