| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3663724
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)c1ccn(-c2ccc(OC(F)F)cc2)n1
Standard InChI: InChI=1S/C21H20F2N4O3/c22-21(23)30-17-7-5-16(6-8-17)27-11-9-18(26-27)20(28)25-15-3-1-14(2-4-15)19-13-24-10-12-29-19/h1-9,11,19,21,24H,10,12-13H2,(H,25,28)/t19-/m0/s1
Standard InChI Key: ZJJVTWWALVMMNV-IBGZPJMESA-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 |
|---|
Properties
| Molecular Weight: 414.41 | Molecular Weight (Monoisotopic): 414.1503 | AlogP: 3.39 | #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: 3.71 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.65 | Np Likeness Score: -1.93 |
References
| 1. (2015) Pyrazole derivatives, |
Source
Source(1):