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ID: ALA135319
Max Phase: Preclinical
Molecular Formula: C13H6Cl2N2O3
Molecular Weight: 309.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1cc([N+](=O)[O-])ccc1Oc1cccc(Cl)c1Cl
Standard InChI: InChI=1S/C13H6Cl2N2O3/c14-10-2-1-3-12(13(10)15)20-11-5-4-9(17(18)19)6-8(11)7-16/h1-6H
Standard InChI Key: CTZJIIVUFUCHOY-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
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: 309.11 | Molecular Weight (Monoisotopic): 307.9755 | AlogP: 4.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 76.16 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 4.48 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: -1.76 |
References
| 1. Markley LD, Tong YC, Dulworth JK, Steward DL, Goralski CT, Johnston H, Wood SG, Vinogradoff AP, Bargar TM.. (1986) Antipicornavirus activity of substituted phenoxybenzenes and phenoxypyridines., 29 (3): [PMID:3005578] [10.1021/jm00153a020] |
| 2. Pürstinger G, De Palma AM, Zimmerhofer G, Huber S, Ladurner S, Neyts J.. (2008) Synthesis and anti-CVB 3 evaluation of substituted 5-nitro-2-phenoxybenzonitriles., 18 (18): [PMID:18710805] [10.1016/j.bmcl.2008.07.099] |
