ID: ALA4588877
Chembl Id: CHEMBL4588877
PubChem CID: 11199110
Max Phase: Preclinical
Molecular Formula: C20H23NO5
Molecular Weight: 357.41
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COc1cc(/C=C/C(=O)NCCc2ccc(O)cc2)cc(OC)c1OC
Standard InChI: InChI=1S/C20H23NO5/c1-24-17-12-15(13-18(25-2)20(17)26-3)6-9-19(23)21-11-10-14-4-7-16(22)8-5-14/h4-9,12-13,22H,10-11H2,1-3H3,(H,21,23)/b9-6+
Standard InChI Key: PBNPGFQKLFZYQQ-RMKNXTFCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 357.41 | Molecular Weight (Monoisotopic): 357.1576 | AlogP: 2.79 | #Rotatable Bonds: 8 |
| Polar Surface Area: 77.02 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.50 | CX Basic pKa: ┄ | CX LogP: 2.79 | CX LogD: 2.79 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.71 | Np Likeness Score: 0.18 |
| 1. Zhao Z, Song H, Xie J, Liu T, Zhao X, Chen X, He X, Wu S, Zhang Y, Zheng X.. (2019) Research progress in the biological activities of 3,4,5-trimethoxycinnamic acid (TMCA) derivatives., 173 [PMID:31009908] [10.1016/j.ejmech.2019.04.009] |
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