| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4587244
Max Phase: Preclinical
Molecular Formula: C25H23ClN2O3
Molecular Weight: 434.92
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(OCCCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc(C)c1Cl
Standard InChI: InChI=1S/C25H23ClN2O3/c1-16-14-20(15-17(2)23(16)26)31-13-5-12-28-22-7-4-3-6-21(22)27-24(28)18-8-10-19(11-9-18)25(29)30/h3-4,6-11,14-15H,5,12-13H2,1-2H3,(H,29,30)
Standard InChI Key: TUVJLGBXLFMANX-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: 434.92 | Molecular Weight (Monoisotopic): 434.1397 | AlogP: 6.14 | #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: 5.45 | CX LogD: 3.32 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.35 | Np Likeness Score: -1.13 |
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):