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ID: ALA2435817
Max Phase: Preclinical
Molecular Formula: C16H13N3O2
Molecular Weight: 279.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/N=C/c2ccncc2)ccc1-c1cnco1
Standard InChI: InChI=1S/C16H13N3O2/c1-20-15-8-13(19-9-12-4-6-17-7-5-12)2-3-14(15)16-10-18-11-21-16/h2-11H,1H3/b19-9+
Standard InChI Key: CYSOMSWXTZNASE-DJKKODMXSA-N
Associated Targets(non-human)
Coxsackievirus B6 58 Activities
Coxsackievirus B3 1096 Activities
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Vero 26788 Activities
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Hepatitis C virus 23859 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 279.30 | Molecular Weight (Monoisotopic): 279.1008 | AlogP: 3.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 60.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.44 | CX LogP: 1.98 | CX LogD: 1.98 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.03 |
References
| 1. Zhong ZJ, Zhang DJ, Peng ZG, Li YH, Shan GZ, Zuo LM, Wu LT, Li SY, Gao RM, Li ZR.. (2013) Synthesis and antiviral activity of a novel class of (5-oxazolyl)phenyl amines., 69 [PMID:23999140] [10.1016/j.ejmech.2013.07.053] |
Source
Source(1):