ID: ALA45594
Chembl Id: CHEMBL45594
PubChem CID: 10403261
Max Phase: Preclinical
Molecular Formula: C16H28N2O2S
Molecular Weight: 312.48
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCC(=O)N1CSC[C@H]1C(=O)N1CCCC1
Standard InChI: InChI=1S/C16H28N2O2S/c1-2-3-4-5-6-9-15(19)18-13-21-12-14(18)16(20)17-10-7-8-11-17/h14H,2-13H2,1H3/t14-/m0/s1
Standard InChI Key: RDKPVMKQPKWFLZ-AWEZNQCLSA-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: 312.48 | Molecular Weight (Monoisotopic): 312.1871 | AlogP: 2.87 | #Rotatable Bonds: 7 |
| 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: 2.34 | CX LogD: 2.34 |
| Aromatic Rings: ┄ | Heavy Atoms: 21 | QED Weighted: 0.68 | Np Likeness Score: -1.08 |
| 1. Karoly K, Sandor E, Edit S, Miklos F, Judit S, Benjamin P, Andrea S, Istvan H. (1997) Prolyl endopeptidase inhibitors1: N-acyl derivatives of L-thioproline-pyrrolidine, 7 (13): [10.1016/S0960-894X(97)00295-3] |
| 2. Kánai K, Arányi P, Böcskei Z, Ferenczy G, Harmat V, Simon K, Bátori S, Náray-Szabo G, Hermecz I.. (2008) Prolyl oligopeptidase inhibition by N-acyl-pro-pyrrolidine-type molecules., 51 (23): [PMID:19006380] [10.1021/jm800944x] |
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