| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA222753
Max Phase: Preclinical
Molecular Formula: C19H15NO4
Molecular Weight: 321.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NCc1ccccc1)c1ccc(-c2ccc(C(=O)O)o2)cc1
Standard InChI: InChI=1S/C19H15NO4/c21-18(20-12-13-4-2-1-3-5-13)15-8-6-14(7-9-15)16-10-11-17(24-16)19(22)23/h1-11H,12H2,(H,20,21)(H,22,23)
Standard InChI Key: DNPCNDMAQFCNCK-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: 321.33 | Molecular Weight (Monoisotopic): 321.1001 | AlogP: 3.57 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.54 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.14 | CX Basic pKa: | CX LogP: 3.06 | CX LogD: -0.40 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: -0.96 |
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):