| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2355600
Max Phase: Preclinical
Molecular Formula: C37H47Cl2N3O5
Molecular Weight: 684.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CCCCO[C@@H](CN(C)Cc2ccc(Cl)c(Cl)c2)[C@H](C)CN([C@@H](C)CO)C(=O)c2cc(NC(=O)Cc3ccccc3)ccc2O1
Standard InChI: InChI=1S/C37H47Cl2N3O5/c1-25-21-42(26(2)24-43)37(45)31-20-30(40-36(44)19-28-11-6-5-7-12-28)14-16-34(31)47-27(3)10-8-9-17-46-35(25)23-41(4)22-29-13-15-32(38)33(39)18-29/h5-7,11-16,18,20,25-27,35,43H,8-10,17,19,21-24H2,1-4H3,(H,40,44)/t25-,26+,27-,35+/m1/s1
Standard InChI Key: QWTHGLUFUCUWTA-RLJUXYCZSA-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: 684.71 | Molecular Weight (Monoisotopic): 683.2893 | AlogP: 7.10 | #Rotatable Bonds: 9 |
| Polar Surface Area: 91.34 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.89 | CX LogP: 6.68 | CX LogD: 6.07 |
| Aromatic Rings: 3 | Heavy Atoms: 47 | QED Weighted: 0.25 | Np Likeness Score: -0.83 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):