| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4286876
Max Phase: Preclinical
Molecular Formula: C23H21NO5S
Molecular Weight: 423.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(NC(=O)COc2ccc(C(=O)/C=C/c3cccs3)cc2)cc1OC
Standard InChI: InChI=1S/C23H21NO5S/c1-27-21-12-7-17(14-22(21)28-2)24-23(26)15-29-18-8-5-16(6-9-18)20(25)11-10-19-4-3-13-30-19/h3-14H,15H2,1-2H3,(H,24,26)/b11-10+
Standard InChI Key: LNQSBOCWWLGIGG-ZHACJKMWSA-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: 423.49 | Molecular Weight (Monoisotopic): 423.1140 | AlogP: 4.68 | #Rotatable Bonds: 9 |
| Polar Surface Area: 73.86 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.61 | CX Basic pKa: | CX LogP: 4.24 | CX LogD: 4.24 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.40 | Np Likeness Score: -1.57 |
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):