| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3334845
Max Phase: Preclinical
Molecular Formula: C24H20ClF3N6OS2
Molecular Weight: 565.05
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(C(F)(F)F)cc3)n2-c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C24H20ClF3N6OS2/c1-14-11-15(2)30-22(29-14)36-12-20-32-33-23(34(20)19-9-5-17(25)6-10-19)37-13-21(35)31-18-7-3-16(4-8-18)24(26,27)28/h3-11H,12-13H2,1-2H3,(H,31,35)
Standard InChI Key: YBROIASWOZDCGL-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: 565.05 | Molecular Weight (Monoisotopic): 564.0781 | AlogP: 6.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 85.59 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.60 | CX Basic pKa: 3.46 | CX LogP: 5.30 | CX LogD: 5.30 |
| Aromatic Rings: 4 | Heavy Atoms: 37 | QED Weighted: 0.20 | Np Likeness Score: -2.56 |
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):