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ID: ALA4115571
Max Phase: Preclinical
Molecular Formula: C20H21N5O2
Molecular Weight: 363.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cccc(-n2cc(C(=O)Nc3ccc([C@H]4CNCCO4)cc3)nn2)c1
Standard InChI: InChI=1S/C20H21N5O2/c1-14-3-2-4-17(11-14)25-13-18(23-24-25)20(26)22-16-7-5-15(6-8-16)19-12-21-9-10-27-19/h2-8,11,13,19,21H,9-10,12H2,1H3,(H,22,26)/t19-/m1/s1
Standard InChI Key: UPDYWSVDFUSRIB-LJQANCHMSA-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: 363.42 | Molecular Weight (Monoisotopic): 363.1695 | AlogP: 2.49 | #Rotatable Bonds: 4 |
| Polar Surface Area: 81.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.84 | CX Basic pKa: 8.11 | CX LogP: 3.07 | CX LogD: 2.29 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.74 | Np Likeness Score: -1.93 |
References
| 1. (2016) Triazole carboxamides and uses thereof, |
Source
Source(1):