ID: ALA2286739
Chembl Id: CHEMBL2286739
Cas Number: 112225-86-2
PubChem CID: 14626553
Max Phase: Preclinical
Molecular Formula: C18H19N3O4
Molecular Weight: 341.37
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C18H19N3O4/c1-18(2,3)20(19-16(22)13-9-5-4-6-10-13)17(23)14-11-7-8-12-15(14)21(24)25/h4-12H,1-3H3,(H,19,22)
Standard InChI Key: LXCJEBDJFVKIAM-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| 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: 341.37 | Molecular Weight (Monoisotopic): 341.1376 | AlogP: 3.18 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.91 | CX Basic pKa: ┄ | CX LogP: 3.31 | CX LogD: 3.31 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.69 | Np Likeness Score: -1.03 |
| 1. Soin T, Swevers L, Kotzia G, Iatrou K, Janssen CR, Rougé P, Harada T, Nakagawa Y, Smagghe G.. (2010) Comparison of the activity of non-steroidal ecdysone agonists between dipteran and lepidopteran insects, using cell-based EcR reporter assays., 66 (11): [PMID:20672340] [10.1002/ps.1998] |
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