| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4557865
Max Phase: Preclinical
Molecular Formula: C25H23N3O5
Molecular Weight: 445.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(NC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc(OC)c1
Standard InChI: InChI=1S/C25H23N3O5/c1-32-19-13-18(14-20(15-19)33-2)26-23(29)11-12-28-22-6-4-3-5-21(22)27-24(28)16-7-9-17(10-8-16)25(30)31/h3-10,13-15H,11-12H2,1-2H3,(H,26,29)(H,30,31)
Standard InChI Key: LHVVSTSLUJRTNK-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: 445.48 | Molecular Weight (Monoisotopic): 445.1638 | AlogP: 4.45 | #Rotatable Bonds: 8 |
| Polar Surface Area: 102.68 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 5.07 | CX LogP: 2.82 | CX LogD: 0.84 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -1.28 |
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):