ID: ALA2440215
Chembl Id: CHEMBL2440215
PubChem CID: 4997327
Max Phase: Preclinical
Molecular Formula: C15H14N2O4
Molecular Weight: 286.29
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(O)cc(C)c1NC(=O)c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C15H14N2O4/c1-9-6-13(18)7-10(2)14(9)16-15(19)11-4-3-5-12(8-11)17(20)21/h3-8,18H,1-2H3,(H,16,19)
Standard InChI Key: LBTYZBRVLVNLHU-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: 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: 286.29 | Molecular Weight (Monoisotopic): 286.0954 | AlogP: 3.17 | #Rotatable Bonds: 3 |
| Polar Surface Area: 92.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.68 | CX Basic pKa: ┄ | CX LogP: 3.73 | CX LogD: 3.73 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.51 | Np Likeness Score: -1.27 |
| 1. Rouhana J, Hoh F, Estaran S, Henriquet C, Boublik Y, Kerkour A, Trouillard R, Martinez J, Pugnière M, Padilla A, Chavanieu A.. (2013) Fragment-based identification of a locus in the Sec7 domain of Arno for the design of protein-protein interaction inhibitors., 56 (21): [PMID:24112024] [10.1021/jm4009357] |
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