ID: ALA514002
Chembl Id: CHEMBL514002
PubChem CID: 10088846
Max Phase: Preclinical
Molecular Formula: C13H20N4O7
Molecular Weight: 344.32
Molecule Type: Small molecule
Associated Items:
Synonyms: BCX-2798 | BCX-2798|CHEMBL514002|PD095868|(2R,3R,4S)-4-azido-3-(2-methylpropanoylamino)-2-[(1R,2R)-1,2,3-trihydroxypropyl]-3,4-dihydro-2H-pyran-6-carboxylic acid
Canonical SMILES: CC(C)C(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1N=[N+]=[N-]
Standard InChI: InChI=1S/C13H20N4O7/c1-5(2)12(21)15-9-6(16-17-14)3-8(13(22)23)24-11(9)10(20)7(19)4-18/h3,5-7,9-11,18-20H,4H2,1-2H3,(H,15,21)(H,22,23)/t6-,7+,9+,10+,11+/m0/s1
Standard InChI Key: GBVSNIYQERCVHL-CNYIRLTGSA-N
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| 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 |
| 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: 344.32 | Molecular Weight (Monoisotopic): 344.1332 | AlogP: -1.11 | #Rotatable Bonds: 7 |
| Polar Surface Area: 185.08 | Molecular Species: ACID | HBA: 7 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 11 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 3.27 | CX Basic pKa: ┄ | CX LogP: -1.62 | CX LogD: -5.17 |
| Aromatic Rings: ┄ | Heavy Atoms: 24 | QED Weighted: 0.22 | Np Likeness Score: 1.14 |
| 1. Prado-Prado FJ, Martinez de la Vega O, Uriarte E, Ubeira FM, Chou KC, González-Díaz H.. (2009) Unified QSAR approach to antimicrobials. 4. Multi-target QSAR modeling and comparative multi-distance study of the giant components of antiviral drug-drug complex networks., 17 (2): [PMID:19112024] [10.1016/j.bmc.2008.11.075] |
| 2. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box, [10.6019/CHEMBL4513161] |
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