| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5176642
Max Phase: Preclinical
Molecular Formula: C25H26N4O
Molecular Weight: 398.51
Associated Items:
Representations
Canonical SMILES: CC(=O)NCCNCc1cccc(-c2nc3ccc(-c4ccccc4)c(C)c3[nH]2)c1
Standard InChI: InChI=1S/C25H26N4O/c1-17-22(20-8-4-3-5-9-20)11-12-23-24(17)29-25(28-23)21-10-6-7-19(15-21)16-26-13-14-27-18(2)30/h3-12,15,26H,13-14,16H2,1-2H3,(H,27,30)(H,28,29)
Standard InChI Key: IFFRTGIUJUFLGJ-UHFFFAOYSA-N
Associated Targets(Human)
V-type immunoglobulin domain-containing suppressor of T-cell activation 14 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 398.51 | Molecular Weight (Monoisotopic): 398.2107 | AlogP: 4.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 69.81 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.73 | CX Basic pKa: 8.68 | CX LogP: 4.03 | CX LogD: 2.72 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -0.75 |
References
| 1. Zheng S, Zhang K, Zhang X, Xiao Y, Wang T, Jiang S.. (2022) Development of Inhibitors Targeting the V-Domain Ig Suppressor of T Cell Activation Signal Pathway., 65 (18.0): [PMID:36083840] [10.1021/acs.jmedchem.2c00803] |
Source
Source(1):