| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4539375
Max Phase: Preclinical
Molecular Formula: C25H23N3O3
Molecular Weight: 413.48
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1cc2c(cc1C)CN(c1cccc(C(=O)N/N=C/c3ccc(C(=O)O)cc3)c1)C2
Standard InChI: InChI=1S/C25H23N3O3/c1-16-10-21-14-28(15-22(21)11-17(16)2)23-5-3-4-20(12-23)24(29)27-26-13-18-6-8-19(9-7-18)25(30)31/h3-13H,14-15H2,1-2H3,(H,27,29)(H,30,31)/b26-13+
Standard InChI Key: MCEIGZQHGVMORT-LGJNPRDNSA-N
Associated Targets(Human)
Protein tyrosine phosphatase type IVA 1 47 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: 413.48 | Molecular Weight (Monoisotopic): 413.1739 | AlogP: 4.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 82.00 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.96 | CX Basic pKa: 1.45 | CX LogP: 5.23 | CX LogD: 2.05 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.48 | Np Likeness Score: -1.24 |
References
| 1. Tasker NR, Rastelli EJ, Burnett JC, Sharlow ER, Lazo JS, Wipf P.. (2019) Tapping the therapeutic potential of protein tyrosine phosphatase 4A with small molecule inhibitors., 29 (16): [PMID:31307888] [10.1016/j.bmcl.2019.06.048] |
Source
Source(1):