ID: ALA1794993
Chembl Id: CHEMBL1794993
PubChem CID: 56666069
Max Phase: Preclinical
Molecular Formula: C10H13N5O3
Molecular Weight: 251.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=CN2C(NC1=O)OC[C@H]1O[C@@H]2C[C@@H]1N=[N+]=[N-]
Standard InChI: InChI=1S/C10H13N5O3/c1-5-3-15-8-2-6(13-14-11)7(18-8)4-17-10(15)12-9(5)16/h3,6-8,10H,2,4H2,1H3,(H,12,16)/t6-,7+,8+,10?/m0/s1
Standard InChI Key: SWQWRFVKAGUJTR-ZYPUDGPYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 251.25 | Molecular Weight (Monoisotopic): 251.1018 | AlogP: 0.43 | #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: 10.06 | CX Basic pKa: ┄ | CX LogP: 0.88 | CX LogD: 0.77 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.41 | Np Likeness Score: 1.01 |
| 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] |
Source(1):
