| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4466040
Max Phase: Preclinical
Molecular Formula: C29H24N2O4
Molecular Weight: 464.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(-c2nc3ccccc3n2CCCOc2ccc(Oc3ccccc3)cc2)cc1
Standard InChI: InChI=1S/C29H24N2O4/c32-29(33)22-13-11-21(12-14-22)28-30-26-9-4-5-10-27(26)31(28)19-6-20-34-23-15-17-25(18-16-23)35-24-7-2-1-3-8-24/h1-5,7-18H,6,19-20H2,(H,32,33)
Standard InChI Key: TXQRAMCNEVEHAC-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: 464.52 | Molecular Weight (Monoisotopic): 464.1736 | AlogP: 6.66 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.58 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.71 | CX Basic pKa: 4.86 | CX LogP: 5.32 | CX LogD: 3.19 |
| Aromatic Rings: 5 | Heavy Atoms: 35 | QED Weighted: 0.25 | Np Likeness Score: -0.97 |
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):