| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2114127
Max Phase: Preclinical
Molecular Formula: C18H14N4O6
Molecular Weight: 382.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C18H14N4O6/c1-10(11-2-4-12(5-3-11)21(25)26)20-18(24)17(23)15-9-19-16-7-6-13(22(27)28)8-14(15)16/h2-10,19H,1H3,(H,20,24)/t10-/m0/s1
Standard InChI Key: OFYBGBTVDPQNCC-JTQLQIEISA-N
Associated Targets(non-human)
GABA-A receptor; anion channel 910 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 382.33 | Molecular Weight (Monoisotopic): 382.0913 | AlogP: 3.04 | #Rotatable Bonds: 6 |
| Polar Surface Area: 148.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.04 | CX Basic pKa: | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.29 | Np Likeness Score: -1.03 |
References
| 1. Primofiore G, Settimo FD, Taliani S, Marini AM, Novellino E, Greco G, Lavecchia A, Besnard F, Trincavelli L, Costa B, Martini C.. (2001) Novel N-(arylalkyl)indol-3-ylglyoxylylamides targeted as ligands of the benzodiazepine receptor: synthesis, biological evaluation, and molecular modeling analysis of the structure-activity relationships., 44 (14): [PMID:11428922] [10.1021/jm010827j] |
Source
Source(1):