| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878497
Max Phase: Preclinical
Molecular Formula: C22H25NO6
Molecular Weight: 399.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC1=C[C@@H]2[C@@H]3Cc4c(C=O)cc(OC)c(OC(C)=O)c4[C@]2(CCN3C)CC1=O
Standard InChI: InChI=1S/C22H25NO6/c1-12(25)29-21-19(28-4)7-13(11-24)14-8-16-15-9-18(27-3)17(26)10-22(15,20(14)21)5-6-23(16)2/h7,9,11,15-16H,5-6,8,10H2,1-4H3/t15-,16+,22-/m1/s1
Standard InChI Key: GZJHSNJIFMEQBH-ZMPRRUGASA-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: 399.44 | Molecular Weight (Monoisotopic): 399.1682 | AlogP: 2.05 | #Rotatable Bonds: 4 |
| Polar Surface Area: 82.14 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.26 | CX LogP: 1.23 | CX LogD: 0.99 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.44 | Np Likeness Score: 1.80 |
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):