ID: ALA5197286
Chembl Id: CHEMBL5197286
PubChem CID: 168288501
Max Phase: Preclinical
Molecular Formula: C19H19N3O5
Molecular Weight: 369.38
Associated Items:
Canonical SMILES: O=C1C(Cc2ccc([N+](=O)[O-])cc2)CNCC1Cc1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C19H19N3O5/c23-19-15(9-13-1-5-17(6-2-13)21(24)25)11-20-12-16(19)10-14-3-7-18(8-4-14)22(26)27/h1-8,15-16,20H,9-12H2
Standard InChI Key: ZJLQDXDHEZJXAN-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 369.38 | Molecular Weight (Monoisotopic): 369.1325 | AlogP: 2.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 115.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 8.09 | CX LogP: 3.91 | CX LogD: 3.14 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.62 | Np Likeness Score: -0.13 |
| 1. Hafez N, Modather El-Awadly Z, Arafa RK.. (2022) UCH-L3 structure and function: Insights about a promising drug target., 227 [PMID:34752952] [10.1016/j.ejmech.2021.113970] |
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