| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3334853
Max Phase: Preclinical
Molecular Formula: C18H26N4O2S
Molecular Weight: 362.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCCCn1c(C)nnc1SCC(=O)Nc1ccc(C(C)C)cc1
Standard InChI: InChI=1S/C18H26N4O2S/c1-13(2)15-6-8-16(9-7-15)19-17(23)12-25-18-21-20-14(3)22(18)10-5-11-24-4/h6-9,13H,5,10-12H2,1-4H3,(H,19,23)
Standard InChI Key: OMMKXXNPSABHEY-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: 362.50 | Molecular Weight (Monoisotopic): 362.1776 | AlogP: 3.48 | #Rotatable Bonds: 9 |
| Polar Surface Area: 69.04 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.87 | CX Basic pKa: 2.27 | CX LogP: 2.41 | CX LogD: 2.41 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: -2.43 |
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):