| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3663717
Max Phase: Preclinical
Molecular Formula: C21H18FN5O2
Molecular Weight: 391.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc(-c2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)[nH]n2)ccc1F
Standard InChI: InChI=1S/C21H18FN5O2/c22-17-6-3-14(9-15(17)11-23)18-10-19(27-26-18)21(28)25-16-4-1-13(2-5-16)20-12-24-7-8-29-20/h1-6,9-10,20,24H,7-8,12H2,(H,25,28)(H,26,27)/t20-/m1/s1
Standard InChI Key: GCJSVFLXXGOFON-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 |
|---|
Properties
| Molecular Weight: 391.41 | Molecular Weight (Monoisotopic): 391.1445 | AlogP: 3.00 | #Rotatable Bonds: 4 |
| Polar Surface Area: 102.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.13 | CX Basic pKa: 8.06 | CX LogP: 2.42 | CX LogD: 1.93 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.63 | Np Likeness Score: -1.76 |
References
| 1. (2015) Pyrazole derivatives, |
Source
Source(1):