| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4237531
Max Phase: Preclinical
Molecular Formula: C21H23ClN3O9P
Molecular Weight: 527.85
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CNC(=O)c1ccc(CCl)cc1)N[C@@H](COP(=O)(O)O)C(=O)NCc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C21H23ClN3O9P/c22-8-13-1-4-15(5-2-13)20(27)24-10-19(26)25-16(11-34-35(29,30)31)21(28)23-9-14-3-6-17-18(7-14)33-12-32-17/h1-7,16H,8-12H2,(H,23,28)(H,24,27)(H,25,26)(H2,29,30,31)/t16-/m0/s1
Standard InChI Key: LRDBMUOWCPZQDD-INIZCTEOSA-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: 527.85 | Molecular Weight (Monoisotopic): 527.0860 | AlogP: 0.79 | #Rotatable Bonds: 11 |
| Polar Surface Area: 172.52 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 1.36 | CX Basic pKa: | CX LogP: 0.17 | CX LogD: -3.24 |
| Aromatic Rings: 2 | Heavy Atoms: 35 | QED Weighted: 0.21 | Np Likeness Score: -0.46 |
References
| 1. Stevers LM, Sijbesma E, Botta M, MacKintosh C, Obsil T, Landrieu I, Cau Y, Wilson AJ, Karawajczyk A, Eickhoff J, Davis J, Hann M, O'Mahony G, Doveston RG, Brunsveld L, Ottmann C.. (2018) Modulators of 14-3-3 Protein-Protein Interactions., 61 (9): [PMID:28968506] [10.1021/acs.jmedchem.7b00574] |
Source
Source(1):