| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4531372
Max Phase: Preclinical
Molecular Formula: C22H20F3N3O3
Molecular Weight: 431.41
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccc(OC(F)(F)F)cc2)nn1
Standard InChI: InChI=1S/C22H20F3N3O3/c23-22(24,25)31-20-11-8-18(9-12-20)15-28-16-19(26-27-28)7-4-14-30-21(29)13-10-17-5-2-1-3-6-17/h1-3,5-6,8-13,16H,4,7,14-15H2/b13-10+
Standard InChI Key: NBYLHRXHDLGHME-JLHYYAGUSA-N
Associated Targets(non-human)
Leishmania braziliensis 1091 Activities
RAW264.7 28094 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: Unknown | 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: 431.41 | Molecular Weight (Monoisotopic): 431.1457 | AlogP: 4.41 | #Rotatable Bonds: 9 |
| Polar Surface Area: 66.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.32 | CX LogP: 6.05 | CX LogD: 6.05 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -1.03 |
References
| 1. Rodrigues MP, Tomaz DC, Ângelo de Souza L, Onofre TS, Aquiles de Menezes W, Almeida-Silva J, Suarez-Fontes AM, Rogéria de Almeida M, Manoel da Silva A, Bressan GC, Vannier-Santos MA, Rangel Fietto JL, Teixeira RR.. (2019) Synthesis of cinnamic acid derivatives and leishmanicidal activity against Leishmania braziliensis., 183 [PMID:31542714] [10.1016/j.ejmech.2019.111688] |
Source
Source(1):