ID: ALA4552392
Max Phase: Preclinical
Molecular Formula: C19H27NO4
Molecular Weight: 333.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C/C(=O)N2CC(C)CC(C)C2)cc(OC)c1OC
Standard InChI: InChI=1S/C19H27NO4/c1-13-8-14(2)12-20(11-13)18(21)7-6-15-9-16(22-3)19(24-5)17(10-15)23-4/h6-7,9-10,13-14H,8,11-12H2,1-5H3/b7-6+
Standard InChI Key: QLXNOSVCACYBJX-VOTSOKGWSA-N
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: 333.43 | Molecular Weight (Monoisotopic): 333.1940 | AlogP: 3.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 48.00 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.78 | Np Likeness Score: -0.06 |
References
| 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] |
Source
Source(1):