| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4456495
Max Phase: Preclinical
Molecular Formula: C28H22F3N3O4S
Molecular Weight: 553.56
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(NS(=O)(=O)C(F)(F)F)c1ccc(-c2nc3ccccc3n2CCCOc2cccc3ccccc23)cc1
Standard InChI: InChI=1S/C28H22F3N3O4S/c29-28(30,31)39(36,37)33-27(35)21-15-13-20(14-16-21)26-32-23-10-3-4-11-24(23)34(26)17-6-18-38-25-12-5-8-19-7-1-2-9-22(19)25/h1-5,7-16H,6,17-18H2,(H,33,35)
Standard InChI Key: LRLUJLNEKDWKOV-UHFFFAOYSA-N
Associated Targets(Human)
PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 553.56 | Molecular Weight (Monoisotopic): 553.1283 | AlogP: 5.91 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.29 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.09 | CX Basic pKa: 4.73 | CX LogP: 5.27 | CX LogD: 5.70 |
| Aromatic Rings: 5 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: -1.15 |
References
| 1. Ma T, Huang M, Li A, Zhao F, Li D, Liu D, Zhao L.. (2019) Design, synthesis and biological evaluation of benzimidazole derivatives as novel human Pin1 inhibitors., 29 (14): [PMID:31103446] [10.1016/j.bmcl.2018.11.045] |
Source
Source(1):