| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362903
Max Phase: Preclinical
Molecular Formula: C34H43ClFN3O8S2
Molecular Weight: 740.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H]1CCCCO[C@H](CN(C)S(=O)(=O)c2ccc(F)cc2)[C@@H](C)CN([C@@H](C)CO)C(=O)c2cc(NS(=O)(=O)c3ccc(Cl)cc3)ccc2O1
Standard InChI: InChI=1S/C34H43ClFN3O8S2/c1-23-20-39(24(2)22-40)34(41)31-19-28(37-48(42,43)29-13-8-26(35)9-14-29)12-17-32(31)47-25(3)7-5-6-18-46-33(23)21-38(4)49(44,45)30-15-10-27(36)11-16-30/h8-17,19,23-25,33,37,40H,5-7,18,20-22H2,1-4H3/t23-,24-,25-,33+/m0/s1
Standard InChI Key: MRJBAMIQPRJKPV-FMNMDZGISA-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: 740.32 | Molecular Weight (Monoisotopic): 739.2164 | AlogP: 5.40 | #Rotatable Bonds: 9 |
| Polar Surface Area: 142.55 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 7.93 | CX Basic pKa: | CX LogP: 4.75 | CX LogD: 4.65 |
| Aromatic Rings: 3 | Heavy Atoms: 49 | QED Weighted: 0.30 | Np Likeness Score: -0.97 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):