| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3608797
Max Phase: Preclinical
Molecular Formula: C13H9BrClN3
Molecular Weight: 322.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1cccc(Nc2n[nH]c3ccc(Br)cc23)c1
Standard InChI: InChI=1S/C13H9BrClN3/c14-8-4-5-12-11(6-8)13(18-17-12)16-10-3-1-2-9(15)7-10/h1-7H,(H2,16,17,18)
Standard InChI Key: MVICOBWRRZQMNQ-UHFFFAOYSA-N
Associated Targets(Human)
Fatty acid desaturase 1 145 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: 322.59 | Molecular Weight (Monoisotopic): 320.9668 | AlogP: 4.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 40.71 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.06 | CX LogP: 4.70 | CX LogD: 4.70 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -1.79 |
References
| 1. Baugh SD, Pabba PK, Barbosa J, Coulter E, Desai U, Gay JP, Gopinathan S, Han Q, Hari R, Kimball SD, Nguyen HV, Ni CY, Powell DR, Smith A, Terranova KM, Wilson A, Yu XC, Lombardo VK.. (2015) Design, synthesis, and in vivo activity of novel inhibitors of delta-5 desaturase for the treatment of metabolic syndrome., 25 (18): [PMID:26235947] [10.1016/j.bmcl.2015.07.066] |
Source
Source(1):