| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2165355
Max Phase: Preclinical
Molecular Formula: C25H30N2O5S
Molecular Weight: 470.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)C1C(C)N1C)CC2
Standard InChI: InChI=1S/C25H30N2O5S/c1-13-22(27(13)2)25(29)26-17-9-7-14-11-19(30-3)23(31-4)24(32-5)21(14)15-8-10-20(33-6)18(28)12-16(15)17/h8,10-13,17,22H,7,9H2,1-6H3,(H,26,29)/t13?,17-,22?,27?/m0/s1
Standard InChI Key: RYKLWHBNLXWTRN-HMYKAPJLSA-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: 470.59 | Molecular Weight (Monoisotopic): 470.1875 | AlogP: 3.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 76.87 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.54 | CX Basic pKa: 3.43 | CX LogP: 2.60 | CX LogD: 2.60 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.51 | Np Likeness Score: 0.51 |
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):