| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2165369
Max Phase: Preclinical
Molecular Formula: C24H28N2O5S
Molecular Weight: 456.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc2c(c(OC)c1OC)-c1ccc(SC)c(=O)cc1[C@@H](NC(=O)C1NC1C)CC2
Standard InChI: InChI=1S/C24H28N2O5S/c1-12-21(25-12)24(28)26-16-8-6-13-10-18(29-2)22(30-3)23(31-4)20(13)14-7-9-19(32-5)17(27)11-15(14)16/h7,9-12,16,21,25H,6,8H2,1-5H3,(H,26,28)/t12?,16-,21?/m0/s1
Standard InChI Key: ALAMPVRSMWVZQD-IVCQFSTMSA-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: 456.56 | Molecular Weight (Monoisotopic): 456.1719 | AlogP: 2.93 | #Rotatable Bonds: 6 |
| Polar Surface Area: 95.80 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.50 | CX Basic pKa: 5.76 | CX LogP: 2.22 | CX LogD: 2.21 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.51 | Np Likeness Score: 0.57 |
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):