| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5306049
Max Phase: Preclinical
Molecular Formula: C13H19BrClN
Molecular Weight: 223.75
Associated Items:
Representations
Canonical SMILES: Br.NCC(c1ccc(Cl)cc1)C1CCCC1
Standard InChI: InChI=1S/C13H18ClN.BrH/c14-12-7-5-11(6-8-12)13(9-15)10-3-1-2-4-10;/h5-8,10,13H,1-4,9,15H2;1H
Standard InChI Key: BVKXFWKGRZNMCK-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 223.75 | Molecular Weight (Monoisotopic): 223.1128 | AlogP: 3.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 26.02 | Molecular Species: BASE | HBA: 1 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.78 | CX LogP: 3.51 | CX LogD: 1.22 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.83 | Np Likeness Score: -0.30 |
References
| 1. Institute for Molecular Medicine Finland - High Throughput Biomedicine Unit. (2023) ECBD screening data for assay EOS300108, [10.6019/EOS300108] |
Source
Source(1):