| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4465656
Max Phase: Preclinical
Molecular Formula: C29H22N2O5
Molecular Weight: 478.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(CCn1c(-c2ccc(C(=O)O)cc2)nc2ccccc21)Oc1ccc(Oc2ccccc2)cc1
Standard InChI: InChI=1S/C29H22N2O5/c32-27(36-24-16-14-23(15-17-24)35-22-6-2-1-3-7-22)18-19-31-26-9-5-4-8-25(26)30-28(31)20-10-12-21(13-11-20)29(33)34/h1-17H,18-19H2,(H,33,34)
Standard InChI Key: VJUUORNALIBRPR-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: 478.50 | Molecular Weight (Monoisotopic): 478.1529 | AlogP: 6.19 | #Rotatable Bonds: 8 |
| Polar Surface Area: 90.65 | Molecular Species: ACID | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.73 | CX Basic pKa: 5.07 | CX LogP: 5.00 | CX LogD: 3.03 |
| Aromatic Rings: 5 | Heavy Atoms: 36 | QED Weighted: 0.21 | Np Likeness Score: -0.87 |
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):