ID: ALA2417994
Max Phase: Preclinical
Molecular Formula: C12H11ClN2O3
Molecular Weight: 266.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)/C=C1/CC(=O)Nc2cc(Cl)ccc2N1
Standard InChI: InChI=1S/C12H11ClN2O3/c1-18-12(17)6-8-5-11(16)15-10-4-7(13)2-3-9(10)14-8/h2-4,6,14H,5H2,1H3,(H,15,16)/b8-6-
Standard InChI Key: DPHAVEMEOLPMIB-VURMDHGXSA-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: 266.68 | Molecular Weight (Monoisotopic): 266.0458 | AlogP: 2.15 | #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: 13.04 | CX Basic pKa: | CX LogP: 1.25 | CX LogD: 1.25 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.60 | Np Likeness Score: -0.44 |
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):