| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA363263
Max Phase: Preclinical
Molecular Formula: C16H17N3O5
Molecular Weight: 331.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(CCc1ccc([N+](=O)[O-])cc1)Cc1cc([N+](=O)[O-])ccc1O
Standard InChI: InChI=1S/C16H17N3O5/c1-17(9-8-12-2-4-14(5-3-12)18(21)22)11-13-10-15(19(23)24)6-7-16(13)20/h2-7,10,20H,8-9,11H2,1H3
Standard InChI Key: AGDCSEZEBUOTSS-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: 331.33 | Molecular Weight (Monoisotopic): 331.1168 | AlogP: 2.88 | #Rotatable Bonds: 7 |
| Polar Surface Area: 109.75 | Molecular Species: ZWITTERION | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.90 | CX Basic pKa: 9.07 | CX LogP: 2.16 | CX LogD: 2.18 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -0.93 |
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):