| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3953678
Max Phase: Preclinical
Molecular Formula: C20H25N5O2
Molecular Weight: 367.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C2CNCCO2)cc1)C1CCN(c2ccncn2)CC1
Standard InChI: InChI=1S/C20H25N5O2/c26-20(16-6-10-25(11-7-16)19-5-8-22-14-23-19)24-17-3-1-15(2-4-17)18-13-21-9-12-27-18/h1-5,8,14,16,18,21H,6-7,9-13H2,(H,24,26)
Standard InChI Key: NFWLJFBIOKZROR-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: 367.45 | Molecular Weight (Monoisotopic): 367.2008 | AlogP: 1.99 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 1.66 | CX LogD: 0.87 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.86 | Np Likeness Score: -1.66 |
References
| 1. (2016) Substituted benzamides, |
Source
Source(1):