| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362809
Max Phase: Preclinical
Molecular Formula: C35H44Cl3N3O6S
Molecular Weight: 741.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O[C@@H](C)CCCCO[C@@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C35H44Cl3N3O6S/c1-23-19-41(24(2)22-42)35(43)30-18-28(39-48(44,45)29-12-9-27(36)10-13-29)11-15-33(30)47-25(3)7-5-6-16-46-34(23)21-40(4)20-26-8-14-31(37)32(38)17-26/h8-15,17-18,23-25,34,39,42H,5-7,16,19-22H2,1-4H3/t23-,24-,25+,34-/m1/s1
Standard InChI Key: ORTMWWQHMCADOR-ZXRNXFTDSA-N
Associated Targets(Human)
Paired box protein Pax-8 1910 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: 741.18 | Molecular Weight (Monoisotopic): 739.2016 | AlogP: 7.38 | #Rotatable Bonds: 9 |
| Polar Surface Area: 108.41 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.21 | CX Basic pKa: 7.61 | CX LogP: 6.19 | CX LogD: 6.01 |
| Aromatic Rings: 3 | Heavy Atoms: 48 | QED Weighted: 0.24 | Np Likeness Score: -0.94 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):