| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5271028
Max Phase: Preclinical
Molecular Formula: C26H16F3N5O2S
Molecular Weight: 519.51
Associated Items:
Representations
Canonical SMILES: O=C(NNC(=S)c1ccc(C(F)(F)F)cc1)c1ccc(-c2nnc(-c3ccc4ncccc4c3)o2)cc1
Standard InChI: InChI=1S/C26H16F3N5O2S/c27-26(28,29)20-10-7-17(8-11-20)25(37)34-31-22(35)15-3-5-16(6-4-15)23-32-33-24(36-23)19-9-12-21-18(14-19)2-1-13-30-21/h1-14H,(H,31,35)(H,34,37)
Standard InChI Key: BFRSYJAERKDRFX-UHFFFAOYSA-N
Associated Targets(non-human)
Leishmania major 2877 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 519.51 | Molecular Weight (Monoisotopic): 519.0977 | AlogP: 5.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 92.94 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 9.19 | CX Basic pKa: 4.13 | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.24 | Np Likeness Score: -1.39 |
References
| 1. Zhang HZ, Zhao ZL, Zhou CH.. (2018) Recent advance in oxazole-based medicinal chemistry., 144 [PMID:29288945] [10.1016/j.ejmech.2017.12.044] |
Source
Source(1):