| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4475473
Max Phase: Preclinical
Molecular Formula: C27H20N2O4
Molecular Weight: 436.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Oc1cccc2ccccc12
Standard InChI: InChI=1S/C27H20N2O4/c30-25(33-24-11-5-7-18-6-1-2-8-21(18)24)16-17-29-23-10-4-3-9-22(23)28-26(29)19-12-14-20(15-13-19)27(31)32/h1-15H,16-17H2,(H,31,32)
Standard InChI Key: QZQGUCXVOYRJAZ-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: 436.47 | Molecular Weight (Monoisotopic): 436.1423 | AlogP: 5.55 | #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: 4.49 | CX LogD: 2.52 |
| Aromatic Rings: 5 | Heavy Atoms: 33 | QED Weighted: 0.28 | Np Likeness Score: -0.91 |
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):