| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3901175
Max Phase: Preclinical
Molecular Formula: C19H21BrN2O2
Molecular Weight: 389.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(C(=O)Nc1ccc(C2CCNC2)cc1)c1ccc(Br)cc1
Standard InChI: InChI=1S/C19H21BrN2O2/c1-24-18(14-2-6-16(20)7-3-14)19(23)22-17-8-4-13(5-9-17)15-10-11-21-12-15/h2-9,15,18,21H,10-12H2,1H3,(H,22,23)
Standard InChI Key: HGTDOUKPOOCPSE-UHFFFAOYSA-N
Associated Targets(non-human)
Trace amine-associated receptor 1 899 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: 389.29 | Molecular Weight (Monoisotopic): 388.0786 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.36 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.86 | CX Basic pKa: 10.96 | CX LogP: 3.39 | CX LogD: 0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -0.82 |
References
| 1. (2016) Substituted benzamides, |
Source
Source(1):