ID: ALA76148
Chembl Id: CHEMBL76148
PubChem CID: 14672252
Max Phase: Preclinical
Molecular Formula: C18H24N2O2S
Molecular Weight: 332.47
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C([C@@H]1CSCN1C(=O)CCCc1ccccc1)N1CCCC1
Standard InChI: InChI=1S/C18H24N2O2S/c21-17(10-6-9-15-7-2-1-3-8-15)20-14-23-13-16(20)18(22)19-11-4-5-12-19/h1-3,7-8,16H,4-6,9-14H2/t16-/m0/s1
Standard InChI Key: FRZBZMLGMSIYIV-INIZCTEOSA-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: 332.47 | Molecular Weight (Monoisotopic): 332.1558 | AlogP: 2.53 | #Rotatable Bonds: 5 |
| Polar Surface Area: 40.62 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.14 | CX LogD: 2.14 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.83 | Np Likeness Score: -1.24 |
| 1. Portevin B, Benoist A, Rémond G, Hervé Y, Vincent M, Lepagnol J, De Nanteuil G.. (1996) New prolyl endopeptidase inhibitors: in vitro and in vivo activities of azabicyclo[2.2.2]octane, azabicyclo[2.2.1]heptane, and perhydroindole derivatives., 39 (12): [PMID:8691432] [10.1021/jm950858c] |
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