| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2426522
Max Phase: Preclinical
Molecular Formula: C21H20F3NO
Molecular Weight: 359.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](c1cccc2ccccc12)N(C)Cc1ccc(OC(F)(F)F)cc1
Standard InChI: InChI=1S/C21H20F3NO/c1-15(19-9-5-7-17-6-3-4-8-20(17)19)25(2)14-16-10-12-18(13-11-16)26-21(22,23)24/h3-13,15H,14H2,1-2H3/t15-/m1/s1
Standard InChI Key: NPCGCCKRSLASPG-OAHLLOKOSA-N
Associated Targets(non-human)
Trichophyton rubrum 3646 Activities
Trichophyton mentagrophytes 4846 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Cryptococcus neoformans 21258 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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 359.39 | Molecular Weight (Monoisotopic): 359.1497 | AlogP: 5.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.09 | CX LogP: 6.48 | CX LogD: 4.78 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.56 | Np Likeness Score: -1.11 |
References
| 1. Thvedt TH, Kaasa K, Sundby E, Charnock C, Hoff BH.. (2013) Chiral N-benzyl-N-methyl-1-(naphthalen-1-yl)ethanamines and their in vitro antifungal activity against Cryptococcus neoformans, Trichophyton mentagrophytes and Trichophyton rubrum., 68 [PMID:24051242] [10.1016/j.ejmech.2013.07.043] |
Source
Source(1):