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ID: ALA2435802
Max Phase: Preclinical
Molecular Formula: C21H18N2O2S
Molecular Weight: 362.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NCc2ccc(-c3ccccc3)s2)ccc1-c1cnco1
Standard InChI: InChI=1S/C21H18N2O2S/c1-24-19-11-16(7-9-18(19)20-13-22-14-25-20)23-12-17-8-10-21(26-17)15-5-3-2-4-6-15/h2-11,13-14,23H,12H2,1H3
Standard InChI Key: ZUEHXTTUVXEEQJ-UHFFFAOYSA-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: 362.45 | Molecular Weight (Monoisotopic): 362.1089 | AlogP: 5.69 | #Rotatable Bonds: 6 |
| Polar Surface Area: 47.29 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 2.29 | CX LogP: 4.08 | CX LogD: 4.08 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.48 | Np Likeness Score: -1.15 |
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):