| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA222716
Max Phase: Preclinical
Molecular Formula: C25H19NO4
Molecular Weight: 397.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccc(-c2ccccc2)cc1)c1ccc(-c2ccc(C(=O)O)o2)cc1
Standard InChI: InChI=1S/C25H19NO4/c27-24(21-12-10-20(11-13-21)22-14-15-23(30-22)25(28)29)26-16-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h1-15H,16H2,(H,26,27)(H,28,29)
Standard InChI Key: OVFXOEHBXCIATK-UHFFFAOYSA-N
Associated Targets(non-human)
Creatine kinase M-type 22 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: 397.43 | Molecular Weight (Monoisotopic): 397.1314 | AlogP: 5.24 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.54 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.14 | CX Basic pKa: | CX LogP: 4.70 | CX LogD: 1.25 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.47 | Np Likeness Score: -0.82 |
References
| 1. Bretonnet AS, Jochum A, Walker O, Krimm I, Goekjian P, Marcillat O, Lancelin JM.. (2007) NMR screening applied to the fragment-based generation of inhibitors of creatine kinase exploiting a new interaction proximate to the ATP binding site., 50 (8): [PMID:17375903] [10.1021/jm061460r] |
Source
Source(1):