ID: ALA4753300
Chembl Id: CHEMBL4753300
PubChem CID: 95986374
Max Phase: Preclinical
Molecular Formula: C12H13BrN2O2S
Molecular Weight: 329.22
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1CCSC[C@@H](C(=O)Nc2cccc(Br)c2)N1
Standard InChI: InChI=1S/C12H13BrN2O2S/c13-8-2-1-3-9(6-8)14-12(17)10-7-18-5-4-11(16)15-10/h1-3,6,10H,4-5,7H2,(H,14,17)(H,15,16)/t10-/m0/s1
Standard InChI Key: VMAJERDVFCRXCW-JTQLQIEISA-N
| 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: Unknown | 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: 329.22 | Molecular Weight (Monoisotopic): 327.9881 | AlogP: 2.01 | #Rotatable Bonds: 2 |
| Polar Surface Area: 58.20 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.70 | CX Basic pKa: ┄ | CX LogP: 1.71 | CX LogD: 1.71 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.87 | Np Likeness Score: -1.43 |
| 1. 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] |
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