ID: ALA1087348
Chembl Id: CHEMBL1087348
PubChem CID: 46889312
Max Phase: Preclinical
Molecular Formula: C16H20N2O4S
Molecular Weight: 336.41
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C([C@@H]1CCCN1C(=O)OCc1ccccc1)N1CC[S+]([O-])C1
Standard InChI: InChI=1S/C16H20N2O4S/c19-15(17-9-10-23(21)12-17)14-7-4-8-18(14)16(20)22-11-13-5-2-1-3-6-13/h1-3,5-6,14H,4,7-12H2/t14-,23?/m0/s1
Standard InChI Key: BEKYTVSHBMXCAV-JRQMZCAUSA-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: 336.41 | Molecular Weight (Monoisotopic): 336.1144 | AlogP: 1.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.91 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 0.01 | CX LogD: 0.01 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.78 | Np Likeness Score: -0.81 |
| 1. Lawandi J, Gerber-Lemaire S, Juillerat-Jeanneret L, Moitessier N.. (2010) Inhibitors of prolyl oligopeptidases for the therapy of human diseases: defining diseases and inhibitors., 53 (9): [PMID:20058865] [10.1021/jm901104g] |
Source(1):
