| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4578504
Max Phase: Preclinical
Molecular Formula: C24H18F3N3O3
Molecular Weight: 453.42
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Nc1cccc(C(F)(F)F)c1
Standard InChI: InChI=1S/C24H18F3N3O3/c25-24(26,27)17-4-3-5-18(14-17)28-21(31)12-13-30-20-7-2-1-6-19(20)29-22(30)15-8-10-16(11-9-15)23(32)33/h1-11,14H,12-13H2,(H,28,31)(H,32,33)
Standard InChI Key: RQPFFUKSXOPFKS-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: 453.42 | Molecular Weight (Monoisotopic): 453.1300 | AlogP: 5.45 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.22 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 5.07 | CX LogP: 4.01 | CX LogD: 2.04 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.41 | Np Likeness Score: -1.64 |
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):