| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2362495
Max Phase: Preclinical
Molecular Formula: C37H45Cl2F3N4O5
Molecular Weight: 753.69
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)Nc3ccc(C(F)(F)F)cc3)ccc2O1
Standard InChI: InChI=1S/C37H45Cl2F3N4O5/c1-23-19-46(24(2)22-47)35(48)30-18-29(44-36(49)43-28-11-9-27(10-12-28)37(40,41)42)13-15-33(30)51-25(3)7-5-6-16-50-34(23)21-45(4)20-26-8-14-31(38)32(39)17-26/h8-15,17-18,23-25,34,47H,5-7,16,19-22H2,1-4H3,(H2,43,44,49)/t23-,24-,25+,34+/m0/s1
Standard InChI Key: JUEHVKXRGUAEIX-YDLQOJJBSA-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: 753.69 | Molecular Weight (Monoisotopic): 752.2719 | AlogP: 8.58 | #Rotatable Bonds: 8 |
| Polar Surface Area: 103.37 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.58 | CX Basic pKa: 7.89 | CX LogP: 7.63 | CX LogD: 7.02 |
| Aromatic Rings: 3 | Heavy Atoms: 51 | QED Weighted: 0.21 | Np Likeness Score: -0.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):