| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4581480
Max Phase: Preclinical
Molecular Formula: C31H27N3O3
Molecular Weight: 489.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2nc3ccccc3n2CCC(=O)N(Cc2ccccc2)Cc2ccccc2)cc1
Standard InChI: InChI=1S/C31H27N3O3/c35-29(33(21-23-9-3-1-4-10-23)22-24-11-5-2-6-12-24)19-20-34-28-14-8-7-13-27(28)32-30(34)25-15-17-26(18-16-25)31(36)37/h1-18H,19-22H2,(H,36,37)
Standard InChI Key: JBLWBECQZRGSGN-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: 489.58 | Molecular Weight (Monoisotopic): 489.2052 | AlogP: 6.02 | #Rotatable Bonds: 9 |
| Polar Surface Area: 75.43 | Molecular Species: ACID | HBA: 4 | 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: 4.79 | CX LogD: 2.81 |
| Aromatic Rings: 5 | Heavy Atoms: 37 | QED Weighted: 0.27 | Np Likeness Score: -1.10 |
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):