| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3334836
Max Phase: Preclinical
Molecular Formula: C25H25ClN6OS2
Molecular Weight: 525.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(C)nc(SCc2nnc(SCC(=O)Nc3ccc(C)c(C)c3)n2-c2ccc(Cl)cc2)n1
Standard InChI: InChI=1S/C25H25ClN6OS2/c1-15-5-8-20(11-16(15)2)29-23(33)14-35-25-31-30-22(32(25)21-9-6-19(26)7-10-21)13-34-24-27-17(3)12-18(4)28-24/h5-12H,13-14H2,1-4H3,(H,29,33)
Standard InChI Key: FWMFSWGFNULXLE-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: 525.10 | Molecular Weight (Monoisotopic): 524.1220 | AlogP: 5.97 | #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: 13.93 | CX Basic pKa: 3.46 | CX LogP: 5.45 | CX LogD: 5.45 |
| Aromatic Rings: 4 | Heavy Atoms: 35 | QED Weighted: 0.22 | Np Likeness Score: -2.64 |
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):