| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362931
Max Phase: Preclinical
Molecular Formula: C31H35ClF3N3O5S
Molecular Weight: 654.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](CO)N1C[C@H](C)[C@@H](CN(C)Cc2ccc(C(F)(F)F)cc2)Oc2ccc(NS(=O)(=O)c3ccc(Cl)cc3)cc2CC1=O
Standard InChI: InChI=1S/C31H35ClF3N3O5S/c1-20-16-38(21(2)19-39)30(40)15-23-14-26(36-44(41,42)27-11-8-25(32)9-12-27)10-13-28(23)43-29(20)18-37(3)17-22-4-6-24(7-5-22)31(33,34)35/h4-14,20-21,29,36,39H,15-19H2,1-3H3/t20-,21+,29+/m0/s1
Standard InChI Key: NNHYDAJISGOSNF-BNJCFXFUSA-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: 654.15 | Molecular Weight (Monoisotopic): 653.1938 | AlogP: 5.44 | #Rotatable Bonds: 9 |
| Polar Surface Area: 99.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 7.82 | CX Basic pKa: 8.46 | CX LogP: 4.31 | CX LogD: 4.01 |
| Aromatic Rings: 3 | Heavy Atoms: 44 | QED Weighted: 0.32 | Np Likeness Score: -1.06 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):