ID: ALA1794990
Chembl Id: CHEMBL1794990
PubChem CID: 56682949
Max Phase: Preclinical
Molecular Formula: C10H16N6O3
Molecular Weight: 268.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CN([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)C(N)NC1=O
Standard InChI: InChI=1S/C10H16N6O3/c1-5-3-16(10(11)13-9(5)18)8-2-6(14-15-12)7(4-17)19-8/h3,6-8,10,17H,2,4,11H2,1H3,(H,13,18)/t6-,7+,8+,10?/m0/s1
Standard InChI Key: RBMGGFPCRXQLNU-ZYPUDGPYSA-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: 268.28 | Molecular Weight (Monoisotopic): 268.1284 | AlogP: -0.65 | #Rotatable Bonds: 3 |
| Polar Surface Area: 136.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 10.67 | CX Basic pKa: 6.25 | CX LogP: -0.39 | CX LogD: -0.53 |
| Aromatic Rings: ┄ | Heavy Atoms: 19 | QED Weighted: 0.35 | Np Likeness Score: 1.27 |
| 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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