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ID: ALA2059156
Max Phase: Preclinical
Molecular Formula: C12H15BrN4O3
Molecular Weight: 343.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncc(Br)c2c1ncn2[C@@H]1C[C@H](CO)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C12H15BrN4O3/c13-6-2-15-12(14)8-9(6)17(4-16-8)7-1-5(3-18)10(19)11(7)20/h2,4-5,7,10-11,18-20H,1,3H2,(H2,14,15)/t5-,7-,10-,11+/m1/s1
Standard InChI Key: WCQHGFZOJHBINT-OFBQIVOGSA-N
Associated Targets(Human)
HeLa 62764 Activities
HEL 6614 Activities
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Associated Targets(non-human)
Influenza A virus 11224 Activities
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Influenza B virus 2113 Activities
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MDCK 10148 Activities
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Rift Valley fever virus 132 Activities
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Tacaribe virus 95 Activities
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Dengue virus 413 Activities
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Vaccinia virus 4609 Activities
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Vero 26788 Activities
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West Nile virus 623 Activities
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Venezuelan equine encephalitis virus 381 Activities
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Yellow fever virus 1530 Activities
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Measles morbillivirus 693 Activities
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Cytomegalovirus 1023 Activities
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Hepatitis C virus 23859 Activities
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Respiratory syncytial virus 3434 Activities
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SARS-CoV 424 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
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Properties
| Molecular Weight: 343.18 | Molecular Weight (Monoisotopic): 342.0328 | AlogP: 0.05 | #Rotatable Bonds: 2 |
| Polar Surface Area: 117.42 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.33 | CX Basic pKa: 5.21 | CX LogP: -1.03 | CX LogD: -1.03 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.61 | Np Likeness Score: 0.93 |
References
| 1. Liu C, Chen Q, Schneller SW.. (2012) 3-Bromo-3-deazaneplanocin and 3-bromo-3-deazaaristeromycin: synthesis and antiviral activity., 22 (16): [PMID:22795626] [10.1016/j.bmcl.2012.06.075] |
Source
Source(1):