ID: ALA2071640
Chembl Id: CHEMBL2071640
PubChem CID: 70684702
Max Phase: Preclinical
Molecular Formula: C13H12N2O4
Molecular Weight: 260.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CN(C)C(=O)Oc1ccc2ccccc2c1[N+](=O)[O-]
Standard InChI: InChI=1S/C13H12N2O4/c1-14(2)13(16)19-11-8-7-9-5-3-4-6-10(9)12(11)15(17)18/h3-8H,1-2H3
Standard InChI Key: GYQBDCYPGKGMDN-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: 260.25 | Molecular Weight (Monoisotopic): 260.0797 | AlogP: 2.81 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.68 | Molecular Species: ┄ | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.61 | Np Likeness Score: -0.89 |
| 1. Shreder KR, Lin EC, Wu J, Cajica J, Amantea CM, Hu Y, Okerberg E, Brown HE, Pham LM, Chung de M, Fraser AS, McGee E, Rosenblum JS, Kozarich JW.. (2012) Synthesis and structure-activity relationship of (1-halo-2-naphthyl) carbamate-based inhibitors of KIAA1363 (NCEH1/AADACL1)., 22 (17): [PMID:22877630] [10.1016/j.bmcl.2012.05.102] |
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