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ID: ALA2435811
Max Phase: Preclinical
Molecular Formula: C19H17N3O2
Molecular Weight: 319.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(NCc2c[nH]c3ccccc23)ccc1-c1cnco1
Standard InChI: InChI=1S/C19H17N3O2/c1-23-18-8-14(6-7-16(18)19-11-20-12-24-19)21-9-13-10-22-17-5-3-2-4-15(13)17/h2-8,10-12,21-22H,9H2,1H3
Standard InChI Key: YGRDNRYJWYNLJP-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: 319.36 | Molecular Weight (Monoisotopic): 319.1321 | AlogP: 4.44 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.08 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.55 | CX LogP: 2.62 | CX LogD: 2.62 |
| Aromatic Rings: 4 | Heavy Atoms: 24 | QED Weighted: 0.57 | Np Likeness Score: -0.76 |
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):