| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3913317
Max Phase: Preclinical
Molecular Formula: C23H21ClN2O
Molecular Weight: 376.89
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C2CCN(c3ccccc3)C2)cc1)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C23H21ClN2O/c24-20-10-6-18(7-11-20)23(27)25-21-12-8-17(9-13-21)19-14-15-26(16-19)22-4-2-1-3-5-22/h1-13,19H,14-16H2,(H,25,27)
Standard InChI Key: XJXANXIWVJLOTI-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: 376.89 | Molecular Weight (Monoisotopic): 376.1342 | AlogP: 5.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 32.34 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.02 | CX LogP: 5.68 | CX LogD: 5.68 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.64 | Np Likeness Score: -1.57 |
References
| 1. (2016) Substituted benzamides, |
Source
Source(1):