ID: ALA4763684
Chembl Id: CHEMBL4763684
PubChem CID: 162662065
Max Phase: Preclinical
Molecular Formula: C12H12BrIN2O2S
Molecular Weight: 455.12
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=C1CCSC[C@@H](C(=O)Nc2cc(Br)cc(I)c2)N1
Standard InChI: InChI=1S/C12H12BrIN2O2S/c13-7-3-8(14)5-9(4-7)15-12(18)10-6-19-2-1-11(17)16-10/h3-5,10H,1-2,6H2,(H,15,18)(H,16,17)/t10-/m0/s1
Standard InChI Key: KTOSCZQIUXURJM-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: 455.12 | Molecular Weight (Monoisotopic): 453.8848 | AlogP: 2.61 | #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: 10.34 | CX Basic pKa: ┄ | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: -1.45 |
| 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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