| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA98048
Max Phase: Preclinical
Molecular Formula: C12H14BrN
Molecular Weight: 252.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC=C(c2cccc(Br)c2)CC1
Standard InChI: InChI=1S/C12H14BrN/c1-14-7-5-10(6-8-14)11-3-2-4-12(13)9-11/h2-5,9H,6-8H2,1H3
Standard InChI Key: NNEZPRJPBBKDSR-UHFFFAOYSA-N
Associated Targets(Human)
Monoamine oxidase 395 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: 252.16 | Molecular Weight (Monoisotopic): 251.0310 | AlogP: 3.17 | #Rotatable Bonds: 1 |
| Polar Surface Area: 3.24 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.43 | CX LogP: 3.12 | CX LogD: 2.06 |
| Aromatic Rings: 1 | Heavy Atoms: 14 | QED Weighted: 0.74 | Np Likeness Score: -0.44 |
References
| 1. Good AC, Peterson SJ, Richards WG.. (1993) QSAR's from similarity matrices. Technique validation and application in the comparison of different similarity evaluation methods., 36 (20): [PMID:8411009] [10.1021/jm00072a012] |
Source
Source(1):