ID: ALA2440216
Chembl Id: CHEMBL2440216
PubChem CID: 711482
Max Phase: Preclinical
Molecular Formula: C14H14N2O5S
Molecular Weight: 322.34
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cc(O)cc(C)c1NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C14H14N2O5S/c1-9-7-12(17)8-10(2)14(9)15-22(20,21)13-5-3-11(4-6-13)16(18)19/h3-8,15,17H,1-2H3
Standard InChI Key: CPEYBXXTEOVTRV-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: 322.34 | Molecular Weight (Monoisotopic): 322.0623 | AlogP: 2.72 | #Rotatable Bonds: 4 |
| Polar Surface Area: 109.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.59 | CX Basic pKa: ┄ | CX LogP: 3.12 | CX LogD: 2.93 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.51 | Np Likeness Score: -1.26 |
| 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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