ID: ALA408518
Chembl Id: CHEMBL408518
Cas Number: 60110-67-0
PubChem CID: 512326
Max Phase: Preclinical
Molecular Formula: C9H11IN2O5
Molecular Weight: 354.10
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=c1[nH]c(=O)n([C@@H]2C[C@H](O)[C@@H](CO)O2)cc1I
Standard InChI: InChI=1S/C9H11IN2O5/c10-4-2-12(9(16)11-8(4)15)7-1-5(14)6(3-13)17-7/h2,5-7,13-14H,1,3H2,(H,11,15,16)/t5-,6+,7-/m0/s1
Standard InChI Key: XQFRJNBWHJMXHO-XVMARJQXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 354.10 | Molecular Weight (Monoisotopic): 353.9713 | AlogP: -1.22 | #Rotatable Bonds: 2 |
| Polar Surface Area: 104.55 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.46 | CX Basic pKa: ┄ | CX LogP: -0.53 | CX LogD: -0.57 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.58 | Np Likeness Score: 0.91 |
| 1. Focher F, Lossani A, Verri A, Spadari S, Maioli A, Gambino JJ, Wright GE, Eberle R, Black DH, Medveczky P, Medveczky M, Shugar D.. (2007) Sensitivity of monkey B virus (Cercopithecine herpesvirus 1) to antiviral drugs: role of thymidine kinase in antiviral activities of substrate analogs and acyclonucleosides., 51 (6): [PMID:17438061] [10.1128/aac.01284-06] |
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