| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA186644
Max Phase: Preclinical
Molecular Formula: C18H23N3O4
Molecular Weight: 345.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(N(C)C)cc(CNCCc2ccc([N+](=O)[O-])cc2)c1O
Standard InChI: InChI=1S/C18H23N3O4/c1-20(2)16-10-14(18(22)17(11-16)25-3)12-19-9-8-13-4-6-15(7-5-13)21(23)24/h4-7,10-11,19,22H,8-9,12H2,1-3H3
Standard InChI Key: PBKWFQXZOSIIAD-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: 345.40 | Molecular Weight (Monoisotopic): 345.1689 | AlogP: 2.71 | #Rotatable Bonds: 8 |
| Polar Surface Area: 87.87 | Molecular Species: BASE | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.38 | CX Basic pKa: 10.37 | CX LogP: 2.58 | CX LogD: 0.86 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.43 | Np Likeness Score: -0.69 |
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):