| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2163367
Max Phase: Preclinical
Molecular Formula: C26H29NO5S
Molecular Weight: 467.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/C=C/C(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
Standard InChI: InChI=1S/C26H29NO5S/c1-6-7-8-9-23(29)27-19-12-10-16-14-21(30-2)25(31-3)26(32-4)24(16)17-11-13-22(33-5)20(28)15-18(17)19/h6-9,11,13-15,19H,10,12H2,1-5H3,(H,27,29)/b7-6+,9-8+/t19-/m0/s1
Standard InChI Key: ILIWUBQXRSTKQO-MTSPXAIHSA-N
Associated Targets(non-human)
Splenocyte 1641 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 467.59 | Molecular Weight (Monoisotopic): 467.1766 | AlogP: 4.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.36 | Np Likeness Score: 0.79 |
References
| 1. Chang DJ, Lee S, Jang J, Kim SO, Kim WJ, Suh YG.. (2012) Part II. Development of novel colchicine-derived immunosuppressants with improved pharmacokinetic properties., 22 (21): [PMID:23017885] [10.1016/j.bmcl.2012.08.068] |
Source
Source(1):