| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3813927
Max Phase: Preclinical
Molecular Formula: C14H12Cl2NO5P
Molecular Weight: 376.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(COc1ccccc1P(=O)(O)O)Nc1cccc(Cl)c1Cl
Standard InChI: InChI=1S/C14H12Cl2NO5P/c15-9-4-3-5-10(14(9)16)17-13(18)8-22-11-6-1-2-7-12(11)23(19,20)21/h1-7H,8H2,(H,17,18)(H2,19,20,21)
Standard InChI Key: JRORPYPDXOLPLV-UHFFFAOYSA-N
Associated Targets(Human)
SFN Tbio 14-3-3 protein sigma (29 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: 376.13 | Molecular Weight (Monoisotopic): 374.9830 | AlogP: 2.81 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.86 | Molecular Species: ACID | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.25 | CX Basic pKa: | CX LogP: 2.34 | CX LogD: -0.91 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.70 | Np Likeness Score: -1.47 |
References
| 1. Watanabe N, Osada H.. (2016) Small molecules that target phosphorylation dependent protein-protein interaction., 24 (15): [PMID:27017542] [10.1016/j.bmc.2016.03.023] |
Source
Source(1):