ID: ALA1791030
Chembl Id: CHEMBL1791030
Cas Number: 85236-92-6
PubChem CID: 64979
Max Phase: Preclinical
Molecular Formula: C9H10IN5O4
Molecular Weight: 379.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: [N-]=[N+]=N[C@H]1C[C@H](n2cc(I)c(=O)[nH]c2=O)O[C@@H]1CO
Standard InChI: InChI=1S/C9H10IN5O4/c10-4-2-15(9(18)12-8(4)17)7-1-5(13-14-11)6(3-16)19-7/h2,5-7,16H,1,3H2,(H,12,17,18)/t5-,6+,7+/m0/s1
Standard InChI Key: RKFULXUNGOGTPS-RRKCRQDMSA-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 |
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| Molecular Weight: 379.11 | Molecular Weight (Monoisotopic): 378.9778 | AlogP: 0.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 133.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.46 | CX Basic pKa: ┄ | CX LogP: 0.29 | CX LogD: 0.14 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.33 | Np Likeness Score: 0.78 |
| 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] |
| 2. Lin TS, Chen MS, McLaren C, Gao YS, Ghazzouli I, Prusoff WH.. (1987) Synthesis and antiviral activity of various 3'-azido, 3'-amino, 2',3'-unsaturated, and 2',3'-dideoxy analogues of pyrimidine deoxyribonucleosides against retroviruses., 30 (2): [PMID:3643284] [10.1021/jm00385a033] |
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