| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3663721
Max Phase: Preclinical
Molecular Formula: C21H18FN5O2
Molecular Weight: 391.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)[nH]n2)c1F
Standard InChI: InChI=1S/C21H18FN5O2/c22-20-14(11-23)2-1-3-16(20)17-10-18(27-26-17)21(28)25-15-6-4-13(5-7-15)19-12-24-8-9-29-19/h1-7,10,19,24H,8-9,12H2,(H,25,28)(H,26,27)/t19-/m1/s1
Standard InChI Key: MOJLQWQGHFJRBO-LJQANCHMSA-N
Associated Targets(non-human)
Trace amine-associated receptor 1 1619 Activities
Trace amine-associated receptor 1 899 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 391.41 | Molecular Weight (Monoisotopic): 391.1445 | AlogP: 3.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.82 | CX Basic pKa: 8.01 | CX LogP: 2.29 | CX LogD: 1.92 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.56 |
References
| 1. (2015) Pyrazole derivatives, |
Source
Source(1):