| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA187698
Max Phase: Preclinical
Molecular Formula: C16H18N2O2
Molecular Weight: 270.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
Standard InChI: InChI=1S/C16H18N2O2/c1-17(13-15-5-3-2-4-6-15)12-11-14-7-9-16(10-8-14)18(19)20/h2-10H,11-13H2,1H3
Standard InChI Key: LTCOWAVCGMSOPV-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: 270.33 | Molecular Weight (Monoisotopic): 270.1368 | AlogP: 3.27 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.38 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.16 | CX LogP: 3.87 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.60 | Np Likeness Score: -1.39 |
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):