| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3644471
Max Phase: Preclinical
Molecular Formula: C20H30N4O4S
Molecular Weight: 422.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccccc1N1CCN(C(=O)C(=O)NS(=O)(=O)NCC2CC2)CC1
Standard InChI: InChI=1S/C20H30N4O4S/c1-20(2,3)16-6-4-5-7-17(16)23-10-12-24(13-11-23)19(26)18(25)22-29(27,28)21-14-15-8-9-15/h4-7,15,21H,8-14H2,1-3H3,(H,22,25)
Standard InChI Key: JHBPGBYTWCQRKV-UHFFFAOYSA-N
Associated Targets(Human)
Plasma retinol-binding protein 718 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 422.55 | Molecular Weight (Monoisotopic): 422.1988 | AlogP: 0.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 98.82 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.94 | CX Basic pKa: 3.64 | CX LogP: 1.21 | CX LogD: 0.94 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.69 | Np Likeness Score: -1.27 |
References
| 1. (2014) Derivatives of N-acyl-N‚Ä=-phenylpiperazine useful (inter alia) for the prophylaxis or treatment of diabetes, |
Source
Source(1):