| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4548918
Max Phase: Preclinical
Molecular Formula: C25H21ClN2O4
Molecular Weight: 448.91
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc(OC(=O)CCn2c(-c3ccc(C(=O)O)cc3)nc3ccccc32)cc(C)c1Cl
Standard InChI: InChI=1S/C25H21ClN2O4/c1-15-13-19(14-16(2)23(15)26)32-22(29)11-12-28-21-6-4-3-5-20(21)27-24(28)17-7-9-18(10-8-17)25(30)31/h3-10,13-14H,11-12H2,1-2H3,(H,30,31)
Standard InChI Key: ZYUQQUVVYINEAI-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: 448.91 | Molecular Weight (Monoisotopic): 448.1190 | AlogP: 5.67 | #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: 5.13 | CX LogD: 3.16 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -1.01 |
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):