| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4533163
Max Phase: Preclinical
Molecular Formula: C28H25N3O4S
Molecular Weight: 499.59
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CS(=O)(=O)NC(=O)c1ccc(-c2nc3ccccc3n2CCCOc2cccc3ccccc23)cc1
Standard InChI: InChI=1S/C28H25N3O4S/c1-36(33,34)30-28(32)22-16-14-21(15-17-22)27-29-24-11-4-5-12-25(24)31(27)18-7-19-35-26-13-6-9-20-8-2-3-10-23(20)26/h2-6,8-17H,7,18-19H2,1H3,(H,30,32)
Standard InChI Key: GXMYPZXIJNJZKN-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: 499.59 | Molecular Weight (Monoisotopic): 499.1566 | AlogP: 5.02 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.29 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.99 | CX Basic pKa: 4.82 | CX LogP: 3.62 | CX LogD: 3.59 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.30 | Np Likeness Score: -1.16 |
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):