ID: ALA4748474
Chembl Id: CHEMBL4748474
PubChem CID: 162649661
Max Phase: Preclinical
Molecular Formula: C14H13BrN2O3
Molecular Weight: 337.17
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COC(=O)/C=C/CNC(=O)c1c[nH]c2ccc(Br)cc12
Standard InChI: InChI=1S/C14H13BrN2O3/c1-20-13(18)3-2-6-16-14(19)11-8-17-12-5-4-9(15)7-10(11)12/h2-5,7-8,17H,6H2,1H3,(H,16,19)/b3-2+
Standard InChI Key: CXYSZZOORXYLLZ-NSCUHMNNSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 337.17 | Molecular Weight (Monoisotopic): 336.0110 | AlogP: 2.39 | #Rotatable Bonds: 4 |
| Polar Surface Area: 71.19 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.07 | CX Basic pKa: ┄ | CX LogP: 2.45 | CX LogD: 2.45 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.66 | Np Likeness Score: -0.25 |
| 1. Zhang H,Harmon M,Radoshitzky SR,Soloveva V,Kane CD,Duplantier AJ,Ogungbe IV. (2020) Vinyl Sulfone-Based Inhibitors of Nonstructural Protein 2 Block the Replication of Venezuelan Equine Encephalitis Virus., 11 (11): [PMID:33214821] [10.1021/acsmedchemlett.0c00215] |
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