| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4876868
Max Phase: Preclinical
Molecular Formula: C33H49NO5
Molecular Weight: 539.76
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCC(=O)Oc1c(OC)ccc2c1[C@@]13CCN(C)[C@@H](C2)[C@H]1C=C(OC)C(=O)C3
Standard InChI: InChI=1S/C33H49NO5/c1-5-6-7-8-9-10-11-12-13-14-15-16-30(36)39-32-28(37-3)18-17-24-21-26-25-22-29(38-4)27(35)23-33(25,31(24)32)19-20-34(26)2/h17-18,22,25-26H,5-16,19-21,23H2,1-4H3/t25-,26+,33-/m1/s1
Standard InChI Key: QMOZIZLDGDFJJQ-YPMZNXIVSA-N
Associated Targets(non-human)
Peritoneal macrophage 1554 Activities
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: 539.76 | Molecular Weight (Monoisotopic): 539.3611 | AlogP: 6.92 | #Rotatable Bonds: 15 |
| Polar Surface Area: 65.07 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.23 | CX LogP: 7.10 | CX LogD: 6.21 |
| Aromatic Rings: 1 | Heavy Atoms: 39 | QED Weighted: 0.14 | Np Likeness Score: 1.22 |
References
| 1. Zhang Z, Wang H, Yuan J, Li X, Fang N, Lin M, Hou Q, Ji T.. (2021) Design, synthesis, and pharmacological evaluation of sinomenine derivatives on rings A and C: Novel compounds screening for aplastic anemia targeting on cytotoxic T lymphocyte., 225 [PMID:34450495] [10.1016/j.ejmech.2021.113791] |
Source
Source(1):