| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2165366
Max Phase: Preclinical
Molecular Formula: C28H33NO5S
Molecular Weight: 495.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(C)/C=C(\CC)C(=O)N[C@H]1CCc2cc(OC)c(OC)c(OC)c2-c2ccc(SC)c(=O)cc21
Standard InChI: InChI=1S/C28H33NO5S/c1-8-17(13-16(2)3)28(31)29-21-11-9-18-14-23(32-4)26(33-5)27(34-6)25(18)19-10-12-24(35-7)22(30)15-20(19)21/h10,12-15,21H,2,8-9,11H2,1,3-7H3,(H,29,31)/b17-13+/t21-/m0/s1
Standard InChI Key: AQTKNURLPIHJQU-ZDJZVTAXSA-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: 495.64 | Molecular Weight (Monoisotopic): 495.2079 | AlogP: 5.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.28 | CX LogP: 4.62 | CX LogD: 4.62 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.30 | Np Likeness Score: 0.66 |
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):