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ID: ALA3663716
Max Phase: Preclinical
Molecular Formula: C21H19N5O
Molecular Weight: 357.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cccc(-c2cc(C(=O)Nc3ccc(C4CCNC4)cc3)[nH]n2)c1
Standard InChI: InChI=1S/C21H19N5O/c22-12-14-2-1-3-16(10-14)19-11-20(26-25-19)21(27)24-18-6-4-15(5-7-18)17-8-9-23-13-17/h1-7,10-11,17,23H,8-9,13H2,(H,24,27)(H,25,26)
Standard InChI Key: ANHNUPJURXDJCB-UHFFFAOYSA-N
Associated Targets(non-human)
Trace amine-associated receptor 1 1619 Activities
Trace amine-associated receptor 1 899 Activities
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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: 357.42 | Molecular Weight (Monoisotopic): 357.1590 | AlogP: 3.28 | #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: 9.05 | CX Basic pKa: 10.97 | CX LogP: 1.34 | CX LogD: 0.00 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.67 | Np Likeness Score: -1.68 |
References
| 1. (2015) Pyrazole derivatives, |
Source
Source(1):