| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3896949
Max Phase: Preclinical
Molecular Formula: C17H18ClN3O
Molecular Weight: 315.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C2CCCNC2)cn1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C17H18ClN3O/c18-15-6-3-12(4-7-15)17(22)21-16-8-5-14(11-20-16)13-2-1-9-19-10-13/h3-8,11,13,19H,1-2,9-10H2,(H,20,21,22)
Standard InChI Key: COFTYTLVJXMKLZ-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: 315.80 | Molecular Weight (Monoisotopic): 315.1138 | AlogP: 3.45 | #Rotatable Bonds: 3 |
| Polar Surface Area: 54.02 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.88 | CX LogP: 3.23 | CX LogD: 0.82 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -1.10 |
References
| 1. (2016) Substituted benzamides, |
Source
Source(1):