| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2361322
Max Phase: Preclinical
Molecular Formula: C32H35Cl2F3N4O4
Molecular Weight: 667.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CN([C@@H](C)CO)C(=O)Cc2cc(NC(=O)Nc3ccc(C(F)(F)F)cc3)ccc2O[C@H]1CN(C)Cc1ccc(Cl)c(Cl)c1
Standard InChI: InChI=1S/C32H35Cl2F3N4O4/c1-19-15-41(20(2)18-42)30(43)14-22-13-25(39-31(44)38-24-7-5-23(6-8-24)32(35,36)37)9-11-28(22)45-29(19)17-40(3)16-21-4-10-26(33)27(34)12-21/h4-13,19-20,29,42H,14-18H2,1-3H3,(H2,38,39,44)/t19-,20+,29+/m1/s1
Standard InChI Key: RIKKTKCVINKHQI-IKDMDFKBSA-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: 667.56 | Molecular Weight (Monoisotopic): 666.1987 | AlogP: 6.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 94.14 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.65 | CX Basic pKa: 7.99 | CX LogP: 6.22 | CX LogD: 5.53 |
| Aromatic Rings: 3 | Heavy Atoms: 45 | QED Weighted: 0.24 | Np Likeness Score: -1.01 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):