| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4107612
Max Phase: Preclinical
Molecular Formula: C17H20N4O
Molecular Weight: 296.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cnc(C(=O)Nc2ccc([C@@H]3CCCNC3)cc2)cn1
Standard InChI: InChI=1S/C17H20N4O/c1-12-9-20-16(11-19-12)17(22)21-15-6-4-13(5-7-15)14-3-2-8-18-10-14/h4-7,9,11,14,18H,2-3,8,10H2,1H3,(H,21,22)/t14-/m1/s1
Standard InChI Key: XQGPRSWBBIDMCR-CQSZACIVSA-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: 296.37 | Molecular Weight (Monoisotopic): 296.1637 | AlogP: 2.50 | #Rotatable Bonds: 3 |
| Polar Surface Area: 66.91 | Molecular Species: BASE | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.05 | CX LogP: 1.33 | CX LogD: -1.22 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.91 | Np Likeness Score: -1.24 |
References
| 1. (2016) Substituted benzamides, |
Source
Source(1):