| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4566440
Max Phase: Preclinical
Molecular Formula: C27H22N2O3
Molecular Weight: 422.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2nc3ccccc3n2CCCOc2cccc3ccccc23)cc1
Standard InChI: InChI=1S/C27H22N2O3/c30-27(31)21-15-13-20(14-16-21)26-28-23-10-3-4-11-24(23)29(26)17-6-18-32-25-12-5-8-19-7-1-2-9-22(19)25/h1-5,7-16H,6,17-18H2,(H,30,31)
Standard InChI Key: YBUOKMACXVCJRY-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: 422.48 | Molecular Weight (Monoisotopic): 422.1630 | AlogP: 6.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 64.35 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.71 | CX Basic pKa: 4.86 | CX LogP: 4.81 | CX LogD: 2.68 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.33 | Np Likeness Score: -0.99 |
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):