| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362924
Max Phase: Preclinical
Molecular Formula: C37H43N3O6S
Molecular Weight: 657.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(S(=O)(=O)Nc2ccc3c(c2)CC(=O)N([C@H](C)CO)C[C@H](C)[C@@H](CN(C)Cc2ccc(-c4ccccc4)cc2)O3)cc1
Standard InChI: InChI=1S/C37H43N3O6S/c1-26-22-40(27(2)25-41)37(42)21-31-20-32(38-47(43,44)34-17-15-33(45-4)16-18-34)14-19-35(31)46-36(26)24-39(3)23-28-10-12-30(13-11-28)29-8-6-5-7-9-29/h5-20,26-27,36,38,41H,21-25H2,1-4H3/t26-,27+,36+/m0/s1
Standard InChI Key: RZMKFQMJULYPIX-DXZWXPFGSA-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: 657.83 | Molecular Weight (Monoisotopic): 657.2873 | AlogP: 5.44 | #Rotatable Bonds: 11 |
| Polar Surface Area: 108.41 | Molecular Species: BASE | HBA: 7 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.02 | CX Basic pKa: 8.63 | CX LogP: 4.32 | CX LogD: 3.94 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.22 | Np Likeness Score: -0.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):