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ID: ALA3560758
Max Phase: Preclinical
Molecular Formula: C23H23F2NO2S
Molecular Weight: 415.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CSCC(=O)c2cc(C)n(-c3ccc(OC(F)F)cc3)c2C)cc1
Standard InChI: InChI=1S/C23H23F2NO2S/c1-15-4-6-18(7-5-15)13-29-14-22(27)21-12-16(2)26(17(21)3)19-8-10-20(11-9-19)28-23(24)25/h4-12,23H,13-14H2,1-3H3
Standard InChI Key: QMGMYJBSZVYNPE-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: 415.51 | Molecular Weight (Monoisotopic): 415.1418 | AlogP: 6.12 | #Rotatable Bonds: 8 |
| Polar Surface Area: 31.23 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.41 | CX LogD: 6.41 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -2.11 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):