| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3663713
Max Phase: Preclinical
Molecular Formula: C20H18F3N5O2
Molecular Weight: 417.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc([C@@H]2CNCCO2)cc1)c1ccn(-c2ccc(C(F)(F)F)cn2)n1
Standard InChI: InChI=1S/C20H18F3N5O2/c21-20(22,23)14-3-6-18(25-11-14)28-9-7-16(27-28)19(29)26-15-4-1-13(2-5-15)17-12-24-8-10-30-17/h1-7,9,11,17,24H,8,10,12H2,(H,26,29)/t17-/m0/s1
Standard InChI Key: PAGVJWGRJLLUKY-KRWDZBQOSA-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: 417.39 | Molecular Weight (Monoisotopic): 417.1413 | AlogP: 3.20 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.07 | 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: 3.19 | CX LogD: 2.41 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -2.02 |
References
| 1. (2015) Pyrazole derivatives, |
Source
Source(1):