| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3663722
Max Phase: Preclinical
Molecular Formula: C22H22F2N4O3
Molecular Weight: 428.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1nc(-c2cccc(OC(F)F)c2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1
Standard InChI: InChI=1S/C22H22F2N4O3/c1-28-19(12-18(27-28)15-3-2-4-17(11-15)31-22(23)24)21(29)26-16-7-5-14(6-8-16)20-13-25-9-10-30-20/h2-8,11-12,20,22,25H,9-10,13H2,1H3,(H,26,29)/t20-/m1/s1
Standard InChI Key: ZDXFHODTYSFKDG-HXUWFJFHSA-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: 428.44 | Molecular Weight (Monoisotopic): 428.1660 | AlogP: 3.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 77.41 | 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: 3.61 | CX LogD: 2.83 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.63 | Np Likeness Score: -1.66 |
References
| 1. (2015) Pyrazole derivatives, |
Source
Source(1):