| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA186631
Max Phase: Preclinical
Molecular Formula: C17H21N3O3
Molecular Weight: 315.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(O)c(CNCCc2ccc([N+](=O)[O-])cc2)c1
Standard InChI: InChI=1S/C17H21N3O3/c1-19(2)16-7-8-17(21)14(11-16)12-18-10-9-13-3-5-15(6-4-13)20(22)23/h3-8,11,18,21H,9-10,12H2,1-2H3
Standard InChI Key: QYLJAQYCWCNDAI-UHFFFAOYSA-N
Associated Targets(Human)
Dual specificity phosphatase Cdc25C 295 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: 315.37 | Molecular Weight (Monoisotopic): 315.1583 | AlogP: 2.70 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.64 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.06 | CX Basic pKa: 10.35 | CX LogP: 2.40 | CX LogD: 0.97 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.47 | Np Likeness Score: -0.92 |
References
| 1. Contour-Galcéra MO, Lavergne O, Brezak MC, Ducommun B, Prévost G.. (2004) Synthesis of small molecule CDC25 phosphatases inhibitors., 14 (23): [PMID:15501045] [10.1016/j.bmcl.2004.09.041] |
Source
Source(1):