| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3663714
Max Phase: Preclinical
Molecular Formula: C22H21N5O
Molecular Weight: 371.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(-c2cc(C(=O)Nc3ccc([C@@H]4CCCNC4)cc3)[nH]n2)c1
Standard InChI: InChI=1S/C22H21N5O/c23-13-15-3-1-4-17(11-15)20-12-21(27-26-20)22(28)25-19-8-6-16(7-9-19)18-5-2-10-24-14-18/h1,3-4,6-9,11-12,18,24H,2,5,10,14H2,(H,25,28)(H,26,27)/t18-/m1/s1
Standard InChI Key: PEZXFPDQZSESHA-GOSISDBHSA-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: 371.44 | Molecular Weight (Monoisotopic): 371.1746 | AlogP: 3.67 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.60 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.02 | CX Basic pKa: 10.09 | CX LogP: 2.19 | CX LogD: 0.86 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.65 | Np Likeness Score: -1.65 |
References
| 1. (2015) Pyrazole derivatives, |
Source
Source(1):