| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3663725
Max Phase: Preclinical
Molecular Formula: C19H17F3N6O2
Molecular Weight: 418.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc([C@H]2CNCCO2)cc1)c1ccn(-c2ncc(C(F)(F)F)cn2)n1
Standard InChI: InChI=1S/C19H17F3N6O2/c20-19(21,22)13-9-24-18(25-10-13)28-7-5-15(27-28)17(29)26-14-3-1-12(2-4-14)16-11-23-6-8-30-16/h1-5,7,9-10,16,23H,6,8,11H2,(H,26,29)/t16-/m1/s1
Standard InChI Key: KOSUQJRGBHFZOJ-MRXNPFEDSA-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: 418.38 | Molecular Weight (Monoisotopic): 418.1365 | AlogP: 2.59 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.96 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.11 | CX LogP: 2.57 | CX LogD: 1.79 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.68 | Np Likeness Score: -1.66 |
References
| 1. (2015) Pyrazole derivatives, |
Source
Source(1):