| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4091549
Max Phase: Preclinical
Molecular Formula: C23H14IN5O3
Molecular Weight: 535.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(C(=O)Nc2ccc(C(=O)N/N=C3\C(=O)Nc4ccc(I)cc43)cc2)cc1
Standard InChI: InChI=1S/C23H14IN5O3/c24-16-7-10-19-18(11-16)20(23(32)27-19)28-29-22(31)15-5-8-17(9-6-15)26-21(30)14-3-1-13(12-25)2-4-14/h1-11H,(H,26,30)(H,29,31)(H,27,28,32)
Standard InChI Key: IBSPWNLJEPUXEH-UHFFFAOYSA-N
Associated Targets(Human)
Receptor-type tyrosine-protein phosphatase O 15 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: 535.30 | Molecular Weight (Monoisotopic): 535.0141 | AlogP: 3.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 123.45 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.79 | CX Basic pKa: | CX LogP: 4.11 | CX LogD: 4.10 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.35 | Np Likeness Score: -1.75 |
References
| 1. (2011) GLEPP-1 inhibitors in the treatment of autoimmune and/or inflammatory disorders, |
Source
Source(1):