| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA473893
Max Phase: Preclinical
Molecular Formula: C14H22Cl2N2O9S
Molecular Weight: 465.31
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): BCX-2855
Synonyms from Alternative Forms(1):
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]1NS(=O)(=O)C(Cl)Cl
Standard InChI: InChI=1S/C14H22Cl2N2O9S/c1-5(2)12(22)17-9-6(18-28(25,26)14(15)16)3-8(13(23)24)27-11(9)10(21)7(20)4-19/h3,5-7,9-11,14,18-21H,4H2,1-2H3,(H,17,22)(H,23,24)/t6-,7+,9+,10+,11+/m0/s1
Standard InChI Key: VCJGUPDYWNYSJW-CNYIRLTGSA-N
Associated Targets(non-human)
Human respirovirus 1 (22 Activities)
Human parainfluenza virus 2 (5 Activities)
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Respirovirus muris (30 Activities)
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Human respirovirus 3 (1674 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: 465.31 | Molecular Weight (Monoisotopic): 464.0423 | AlogP: -1.74 | #Rotatable Bonds: 9 |
| Polar Surface Area: 182.49 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.39 | CX Basic pKa: | CX LogP: -0.77 | CX LogD: -4.21 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.22 | Np Likeness Score: 0.63 |
References
| 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] |
Source
Source(1):