| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4467331
Max Phase: Preclinical
Molecular Formula: C27H26N2O4
Molecular Weight: 442.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)(C)c1ccc(OC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc1
Standard InChI: InChI=1S/C27H26N2O4/c1-27(2,3)20-12-14-21(15-13-20)33-24(30)16-17-29-23-7-5-4-6-22(23)28-25(29)18-8-10-19(11-9-18)26(31)32/h4-15H,16-17H2,1-3H3,(H,31,32)
Standard InChI Key: BWYCYUFGRZXXPX-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: 442.52 | Molecular Weight (Monoisotopic): 442.1893 | AlogP: 5.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 81.42 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 5.07 | CX LogP: 5.05 | CX LogD: 3.07 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.31 | Np Likeness Score: -1.07 |
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):