| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3663718
Max Phase: Preclinical
Molecular Formula: C21H20F2N4O3
Molecular Weight: 414.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1cc(-c2cccc(OC(F)F)c2)n[nH]1
Standard InChI: InChI=1S/C21H20F2N4O3/c22-21(23)30-16-3-1-2-14(10-16)17-11-18(27-26-17)20(28)25-15-6-4-13(5-7-15)19-12-24-8-9-29-19/h1-7,10-11,19,21,24H,8-9,12H2,(H,25,28)(H,26,27)/t19-/m1/s1
Standard InChI Key: NEXBWZXAYGKXRU-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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 414.41 | Molecular Weight (Monoisotopic): 414.1503 | AlogP: 3.59 | #Rotatable Bonds: 6 |
| Polar Surface Area: 88.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.09 | CX Basic pKa: 8.06 | CX LogP: 3.17 | CX LogD: 2.70 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.57 | Np Likeness Score: -1.71 |
References
| 1. (2015) Pyrazole derivatives, |
Source
Source(1):