| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4290695
Max Phase: Preclinical
Molecular Formula: C27H27NO6
Molecular Weight: 461.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOc1ccc(/C=C/C(=O)c2ccc(OCC(=O)Nc3ccc(OC)c(OC)c3)cc2)cc1
Standard InChI: InChI=1S/C27H27NO6/c1-4-33-22-11-5-19(6-12-22)7-15-24(29)20-8-13-23(14-9-20)34-18-27(30)28-21-10-16-25(31-2)26(17-21)32-3/h5-17H,4,18H2,1-3H3,(H,28,30)/b15-7+
Standard InChI Key: FBXIADDKORFFFG-VIZOYTHASA-N
Associated Targets(Human)
Inosine-5'-monophosphate dehydrogenase 2 1326 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 461.51 | Molecular Weight (Monoisotopic): 461.1838 | AlogP: 5.02 | #Rotatable Bonds: 11 |
| Polar Surface Area: 83.09 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.61 | CX Basic pKa: | CX LogP: 4.53 | CX LogD: 4.53 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.32 | Np Likeness Score: -0.90 |
References
| 1. Shah CP, Kharkar PS.. (2018) Discovery of novel human inosine 5'-monophosphate dehydrogenase 2 (hIMPDH2) inhibitors as potential anticancer agents., 158 [PMID:30223117] [10.1016/j.ejmech.2018.09.016] |
Source
Source(1):