| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA373782
Max Phase: Preclinical
Molecular Formula: C25H17NO5
Molecular Weight: 411.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(C(=O)c2ccccc2)cc1)c1ccc(-c2ccc(C(=O)O)o2)cc1
Standard InChI: InChI=1S/C25H17NO5/c27-23(17-4-2-1-3-5-17)18-10-12-20(13-11-18)26-24(28)19-8-6-16(7-9-19)21-14-15-22(31-21)25(29)30/h1-15H,(H,26,28)(H,29,30)
Standard InChI Key: MDWWHBBQBHUAQF-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: 411.41 | Molecular Weight (Monoisotopic): 411.1107 | AlogP: 5.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 96.61 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.14 | CX Basic pKa: | CX LogP: 4.81 | CX LogD: 1.35 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -0.83 |
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):