| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3663720
Max Phase: Preclinical
Molecular Formula: C23H24F2N4O3
Molecular Weight: 442.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1nc(-c2cccc(OC(F)F)c2)cc1C(=O)Nc1ccc([C@H]2CNCCO2)cc1
Standard InChI: InChI=1S/C23H24F2N4O3/c1-2-29-20(13-19(28-29)16-4-3-5-18(12-16)32-23(24)25)22(30)27-17-8-6-15(7-9-17)21-14-26-10-11-31-21/h3-9,12-13,21,23,26H,2,10-11,14H2,1H3,(H,27,30)/t21-/m1/s1
Standard InChI Key: HYDUZXRLQCIHJY-OAQYLSRUSA-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 |
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Properties
| Molecular Weight: 442.47 | Molecular Weight (Monoisotopic): 442.1816 | AlogP: 4.08 | #Rotatable Bonds: 7 |
| 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: 3.97 | CX LogD: 3.19 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.58 | Np Likeness Score: -1.76 |
References
| 1. (2015) Pyrazole derivatives, |
Source
Source(1):