| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3334840
Max Phase: Preclinical
Molecular Formula: C27H30N6O2S2
Molecular Weight: 534.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2c(CSc3nc(C)cc(C)n3)nnc2SCC(=O)Nc2ccc(C(C)C)cc2)cc1
Standard InChI: InChI=1S/C27H30N6O2S2/c1-17(2)20-6-8-21(9-7-20)30-25(34)16-37-27-32-31-24(15-36-26-28-18(3)14-19(4)29-26)33(27)22-10-12-23(35-5)13-11-22/h6-14,17H,15-16H2,1-5H3,(H,30,34)
Standard InChI Key: YNCRGXZYUQUJTQ-UHFFFAOYSA-N
Associated Targets(Human)
ANXA2 Tbio Annexin A2/S100-A10 (201 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: 534.71 | Molecular Weight (Monoisotopic): 534.1872 | AlogP: 5.83 | #Rotatable Bonds: 10 |
| Polar Surface Area: 94.82 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.87 | CX Basic pKa: 3.46 | CX LogP: 4.91 | CX LogD: 4.91 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.20 | Np Likeness Score: -2.21 |
References
| 1. Reddy TR, Li C, Guo X, Fischer PM, Dekker LV.. (2014) Design, synthesis and SAR exploration of tri-substituted 1,2,4-triazoles as inhibitors of the annexin A2-S100A10 protein interaction., 22 (19): [PMID:25172147] [10.1016/j.bmc.2014.07.043] |
Source
Source(1):