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ID: ALA3228671
Max Phase: Preclinical
Molecular Formula: C12H10BrN5
Molecular Weight: 304.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ncn(Cc2ccccc2Br)c2ncnc1-2
Standard InChI: InChI=1S/C12H10BrN5/c13-9-4-2-1-3-8(9)5-18-7-17-11(14)10-12(18)16-6-15-10/h1-4,6-7H,5,14H2
Standard InChI Key: GBXMEJOOCGXGKX-UHFFFAOYSA-N
Associated Targets(non-human)
DBH Dopamine beta-hydroxylase (329 Activities)
Human alphaherpesvirus 1 (11089 Activities)
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Vaccinia virus (4609 Activities)
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Sus scrofa (849 Activities)
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Transmissible gastroenteritis virus (121 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: 304.15 | Molecular Weight (Monoisotopic): 303.0120 | AlogP: 2.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 69.62 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.09 | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.79 | Np Likeness Score: -1.10 |
References
| 1. Fujii T, Walker GC, Leonard NJ.. (1979) 3-Substituted adenines. In vitro enzyme inhibition and antiviral activity., 22 (2): [PMID:218008] [10.1021/jm00188a003] |
Source
Source(1):