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ID: ALA3561387
Max Phase: Preclinical
Molecular Formula: C23H23F2NO3S
Molecular Weight: 431.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CSCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
Standard InChI: InChI=1S/C23H23F2NO3S/c1-15-12-21(22(27)14-30-13-17-4-8-19(28-3)9-5-17)16(2)26(15)18-6-10-20(11-7-18)29-23(24)25/h4-12,23H,13-14H2,1-3H3
Standard InChI Key: DPIIDSDHXSZGPU-UHFFFAOYSA-N
Associated Targets(Human)
Metabotropic glutamate receptor 8 361 Activities
Metabotropic glutamate receptor 7 376 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: 431.50 | Molecular Weight (Monoisotopic): 431.1367 | AlogP: 5.82 | #Rotatable Bonds: 9 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.74 | CX LogD: 5.74 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -1.93 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):