ID: ALA1794991
Chembl Id: CHEMBL1794991
PubChem CID: 56679623
Max Phase: Preclinical
Molecular Formula: C9H10BrN5O3
Molecular Weight: 316.12
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [N-]=[N+]=N[C@H]1C[C@H]2O[C@@H]1COC1NC(=O)C(Br)=CN12
Standard InChI: InChI=1S/C9H10BrN5O3/c10-4-2-15-7-1-5(13-14-11)6(18-7)3-17-9(15)12-8(4)16/h2,5-7,9H,1,3H2,(H,12,16)/t5-,6+,7+,9?/m0/s1
Standard InChI Key: ZLDDWASOIZUNBF-VAMDACQBSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 316.12 | Molecular Weight (Monoisotopic): 314.9967 | AlogP: 0.76 | #Rotatable Bonds: 1 |
| Polar Surface Area: 99.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.65 | CX Basic pKa: ┄ | CX LogP: 1.04 | CX LogD: 0.91 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.44 | Np Likeness Score: 0.83 |
| 1. Lin TS, Shen ZY, August EM, Brankovan V, Yang H, Ghazzouli I, Prusoff WH.. (1989) Synthesis and antiviral activity of several 2,5'-anhydro analogues of 3'-azido-3'-deoxythymidine, 3'-azido-2',3'-dideoxyuridine, 3'-azido-2',3'-dideoxy-5-halouridines, and 3'-deoxythymidine against human immunodeficiency virus and Rauscher-murine leukemia virus., 32 (8): [PMID:2754712] [10.1021/jm00128a034] |
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