ID: ALA2417996
Max Phase: Preclinical
Molecular Formula: C12H12N2O3
Molecular Weight: 232.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)/C=C1/CC(=O)Nc2ccccc2N1
Standard InChI: InChI=1S/C12H12N2O3/c1-17-12(16)7-8-6-11(15)14-10-5-3-2-4-9(10)13-8/h2-5,7,13H,6H2,1H3,(H,14,15)/b8-7-
Standard InChI Key: DCPCAILLRHMNJO-FPLPWBNLSA-N
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: 232.24 | Molecular Weight (Monoisotopic): 232.0848 | AlogP: 1.50 | #Rotatable Bonds: 1 |
| Polar Surface Area: 67.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.36 | CX Basic pKa: | CX LogP: 0.65 | CX LogD: 0.65 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.57 | Np Likeness Score: 0.04 |
References
| 1. Eleftheriadis N, Neochoritis CG, Tsoleridis CA, Stephanidou-Stephanatou J, Iakovidou-Kritsi Z.. (2013) One-pot microwave assisted synthesis of new 2-alkoxycarbonylmethylene-4-oxo-1,5-benzo-, naphtho-, and pyridodiazepines and assessment of their cytogenetic activity., 67 [PMID:23871910] [10.1016/j.ejmech.2013.06.028] |
Source
Source(1):