| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4457741
Max Phase: Preclinical
Molecular Formula: C23H17Cl2N3O3
Molecular Weight: 454.31
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Nc1cc(Cl)cc(Cl)c1
Standard InChI: InChI=1S/C23H17Cl2N3O3/c24-16-11-17(25)13-18(12-16)26-21(29)9-10-28-20-4-2-1-3-19(20)27-22(28)14-5-7-15(8-6-14)23(30)31/h1-8,11-13H,9-10H2,(H,26,29)(H,30,31)
Standard InChI Key: ZAMNTCJDKWRFEU-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: 454.31 | Molecular Weight (Monoisotopic): 453.0647 | AlogP: 5.74 | #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: 4.34 | CX LogD: 2.37 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.39 | Np Likeness Score: -1.56 |
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):