| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2361921
Max Phase: Preclinical
Molecular Formula: C35H46FN3O9S2
Molecular Weight: 735.90
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)C(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)S(=O)(=O)c2ccc(F)cc2)OCCCC[C@H](C)O3)cc1
Standard InChI: InChI=1S/C35H46FN3O9S2/c1-24-21-39(25(2)23-40)35(41)32-20-28(37-49(42,43)30-16-12-29(46-5)13-17-30)11-18-33(32)48-26(3)8-6-7-19-47-34(24)22-38(4)50(44,45)31-14-9-27(36)10-15-31/h9-18,20,24-26,34,37,40H,6-8,19,21-23H2,1-5H3/t24-,25+,26-,34+/m0/s1
Standard InChI Key: OTOHUSBCCBGSPA-QZCKSCMDSA-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: 735.90 | Molecular Weight (Monoisotopic): 735.2660 | AlogP: 4.75 | #Rotatable Bonds: 10 |
| Polar Surface Area: 151.78 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.19 | CX Basic pKa: | CX LogP: 3.99 | CX LogD: 3.93 |
| Aromatic Rings: 3 | Heavy Atoms: 50 | QED Weighted: 0.30 | Np Likeness Score: -0.85 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):