ID: ALA3087799
Chembl Id: CHEMBL3087799
Cas Number: 1004446-49-4
PubChem CID: 2514551
Max Phase: Preclinical
Molecular Formula: C12H18ClFN2O2S
Molecular Weight: 308.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN(CC)CCNS(=O)(=O)c1ccc(Cl)cc1F
Standard InChI: InChI=1S/C12H18ClFN2O2S/c1-3-16(4-2)8-7-15-19(17,18)12-6-5-10(13)9-11(12)14/h5-6,9,15H,3-4,7-8H2,1-2H3
Standard InChI Key: VLPBXPNLXYJRHU-UHFFFAOYSA-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: 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 308.81 | Molecular Weight (Monoisotopic): 308.0762 | AlogP: 2.10 | #Rotatable Bonds: 7 |
| Polar Surface Area: 49.41 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.42 | CX Basic pKa: 7.80 | CX LogP: 1.77 | CX LogD: 1.49 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -2.46 |
| 1. Andersson CD, Forsgren N, Akfur C, Allgardsson A, Berg L, Engdahl C, Qian W, Ekström F, Linusson A.. (2013) Divergent structure-activity relationships of structurally similar acetylcholinesterase inhibitors., 56 (19): [PMID:23984975] [10.1021/jm400990p] |
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