ID: ALA4529540
Chembl Id: CHEMBL4529540
PubChem CID: 155545534
Max Phase: Preclinical
Molecular Formula: C20H18O7
Molecular Weight: 370.36
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(/C=C/C(=O)Oc2ccc3c(c2)C(=O)OC3)cc(OC)c1OC
Standard InChI: InChI=1S/C20H18O7/c1-23-16-8-12(9-17(24-2)19(16)25-3)4-7-18(21)27-14-6-5-13-11-26-20(22)15(13)10-14/h4-10H,11H2,1-3H3/b7-4+
Standard InChI Key: RHXMEHQEJVDLQY-QPJJXVBHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 370.36 | Molecular Weight (Monoisotopic): 370.1053 | AlogP: 3.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 80.29 | Molecular Species: NEUTRAL | HBA: 7 | 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: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: 0.48 |
| 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] |
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