| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3644478
Max Phase: Preclinical
Molecular Formula: C17H23BrN2O3
Molecular Weight: 383.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(Br)ccc1N1CCN(C(=O)CC(=O)O)CC1
Standard InChI: InChI=1S/C17H23BrN2O3/c1-17(2,3)13-10-12(18)4-5-14(13)19-6-8-20(9-7-19)15(21)11-16(22)23/h4-5,10H,6-9,11H2,1-3H3,(H,22,23)
Standard InChI Key: MEJPGICCEBLBIM-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: 383.29 | Molecular Weight (Monoisotopic): 382.0892 | AlogP: 2.87 | #Rotatable Bonds: 3 |
| Polar Surface Area: 60.85 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.00 | CX Basic pKa: 2.78 | CX LogP: 2.92 | CX LogD: 0.09 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -0.82 |
References
| 1. (2014) Derivatives of N-acyl-N‚Ä=-phenylpiperazine useful (inter alia) for the prophylaxis or treatment of diabetes, |
Source
Source(1):