| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4582727
Max Phase: Preclinical
Molecular Formula: C33H25N3O3
Molecular Weight: 511.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2nc3ccccc3n2CCC(=O)N(c2ccccc2)c2ccc3ccccc3c2)cc1
Standard InChI: InChI=1S/C33H25N3O3/c37-31(36(27-10-2-1-3-11-27)28-19-18-23-8-4-5-9-26(23)22-28)20-21-35-30-13-7-6-12-29(30)34-32(35)24-14-16-25(17-15-24)33(38)39/h1-19,22H,20-21H2,(H,38,39)
Standard InChI Key: QWXHKSUKYLNUDE-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: 511.58 | Molecular Weight (Monoisotopic): 511.1896 | AlogP: 7.31 | #Rotatable Bonds: 7 |
| Polar Surface Area: 75.43 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 5.07 | CX LogP: 5.64 | CX LogD: 3.67 |
| Aromatic Rings: 6 | Heavy Atoms: 39 | QED Weighted: 0.24 | Np Likeness Score: -1.11 |
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):