| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3642678
Max Phase: Preclinical
Molecular Formula: C16H20ClNO4
Molecular Weight: 325.79
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1cc(Cl)ccc1OCC1CN(C(=O)C(=O)O)C1
Standard InChI: InChI=1S/C16H20ClNO4/c1-16(2,3)12-6-11(17)4-5-13(12)22-9-10-7-18(8-10)14(19)15(20)21/h4-6,10H,7-9H2,1-3H3,(H,20,21)
Standard InChI Key: HSZKIGUXCRPTEG-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: 325.79 | Molecular Weight (Monoisotopic): 325.1081 | AlogP: 2.56 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.84 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.43 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: -0.46 |
| Aromatic Rings: 1 | Heavy Atoms: 22 | QED Weighted: 0.87 | Np Likeness Score: -0.85 |
References
| 1. (2013) Heterocyclic compound, |
Source
Source(1):