| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2071645
Max Phase: Preclinical
Molecular Formula: C19H21BrN2O3
Molecular Weight: 405.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)Oc1ccc2cc(C(=O)NC3CCCC3)ccc2c1Br
Standard InChI: InChI=1S/C19H21BrN2O3/c1-22(2)19(24)25-16-10-8-12-11-13(7-9-15(12)17(16)20)18(23)21-14-5-3-4-6-14/h7-11,14H,3-6H2,1-2H3,(H,21,23)
Standard InChI Key: FLBAGGNSZQRKAU-UHFFFAOYSA-N
Associated Targets(Human)
Neutral cholesterol ester hydrolase 1 158 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: 405.29 | Molecular Weight (Monoisotopic): 404.0736 | AlogP: 4.34 | #Rotatable Bonds: 3 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.88 | CX LogD: 3.88 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.83 | Np Likeness Score: -0.87 |
References
| 1. Shreder KR, Lin EC, Wu J, Cajica J, Amantea CM, Hu Y, Okerberg E, Brown HE, Pham LM, Chung de M, Fraser AS, McGee E, Rosenblum JS, Kozarich JW.. (2012) Synthesis and structure-activity relationship of (1-halo-2-naphthyl) carbamate-based inhibitors of KIAA1363 (NCEH1/AADACL1)., 22 (17): [PMID:22877630] [10.1016/j.bmcl.2012.05.102] |
Source
Source(1):