| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3730740
Max Phase: Preclinical
Molecular Formula: C19H11ClF2N2O2S
Molecular Weight: 404.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2cc(Cl)c(-c3ccc(C(=O)Nc4c(F)cccc4F)s3)cc2o1
Standard InChI: InChI=1S/C19H11ClF2N2O2S/c1-9-23-14-8-11(20)10(7-15(14)26-9)16-5-6-17(27-16)19(25)24-18-12(21)3-2-4-13(18)22/h2-8H,1H3,(H,24,25)
Standard InChI Key: DXOBPHUQIBOKHF-UHFFFAOYSA-N
Associated Targets(Human)
Jurkat 10389 Activities
ORAI1/STIM1 242 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Associated Targets(non-human)
ORAI1/STIM1 88 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 404.83 | Molecular Weight (Monoisotopic): 404.0198 | AlogP: 6.05 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.65 | CX Basic pKa: 0.71 | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.45 | Np Likeness Score: -1.71 |
References
| 1. (2012) Compounds that modulate intracellular calcium, |
Source
Source(1):