| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4514694
Max Phase: Preclinical
Molecular Formula: C21H21N3O2
Molecular Weight: 347.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccccc1)OCCCc1cn(Cc2ccccc2)nn1
Standard InChI: InChI=1S/C21H21N3O2/c25-21(14-13-18-8-3-1-4-9-18)26-15-7-12-20-17-24(23-22-20)16-19-10-5-2-6-11-19/h1-6,8-11,13-14,17H,7,12,15-16H2/b14-13+
Standard InChI Key: GNOIITSEQRDADC-BUHFOSPRSA-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: 347.42 | Molecular Weight (Monoisotopic): 347.1634 | AlogP: 3.52 | #Rotatable Bonds: 8 |
| Polar Surface Area: 57.01 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.32 | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: -0.86 |
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):