| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4557755
Max Phase: Preclinical
Molecular Formula: C17H11NO6
Molecular Weight: 325.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Oc1ccc2c(c1)C(=O)OC2
Standard InChI: InChI=1S/C17H11NO6/c19-16(8-3-11-1-5-13(6-2-11)18(21)22)24-14-7-4-12-10-23-17(20)15(12)9-14/h1-9H,10H2/b8-3+
Standard InChI Key: IJXFGVHHWBRVQT-FPYGCLRLSA-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 |
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Properties
| Molecular Weight: 325.28 | Molecular Weight (Monoisotopic): 325.0586 | AlogP: 2.88 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.70 | CX Basic pKa: | CX LogP: 3.67 | CX LogD: 3.67 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.28 | Np Likeness Score: -0.08 |
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):