| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2114136
Max Phase: Preclinical
Molecular Formula: C18H15N3O4
Molecular Weight: 337.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@H](NC(=O)C(=O)c1c[nH]c2ccc([N+](=O)[O-])cc12)c1ccccc1
Standard InChI: InChI=1S/C18H15N3O4/c1-11(12-5-3-2-4-6-12)20-18(23)17(22)15-10-19-16-8-7-13(21(24)25)9-14(15)16/h2-11,19H,1H3,(H,20,23)/t11-/m0/s1
Standard InChI Key: VCKKJKQZHHPPDR-NSHDSACASA-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: 337.34 | Molecular Weight (Monoisotopic): 337.1063 | AlogP: 3.14 | #Rotatable Bonds: 5 |
| Polar Surface Area: 105.10 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.21 | CX Basic pKa: | CX LogP: 3.09 | CX LogD: 3.09 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.32 | Np Likeness Score: -1.16 |
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):