ID: ALA4579033
Chembl Id: CHEMBL4579033
PubChem CID: 155565310
Max Phase: Preclinical
Molecular Formula: C9H12IN3O3
Molecular Weight: 337.12
Molecule Type: Unknown
Associated Items:
Canonical SMILES: O=c1[nH]c(CN2CCOCC2)c(I)c(=O)[nH]1
Standard InChI: InChI=1S/C9H12IN3O3/c10-7-6(11-9(15)12-8(7)14)5-13-1-3-16-4-2-13/h1-5H2,(H2,11,12,14,15)
Standard InChI Key: NFAYXALUQGTVJL-UHFFFAOYSA-N
| 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: Unknown | 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: 337.12 | Molecular Weight (Monoisotopic): 336.9923 | AlogP: -0.50 | #Rotatable Bonds: 2 |
| Polar Surface Area: 78.19 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.52 | CX Basic pKa: 4.47 | CX LogP: -0.22 | CX LogD: -0.47 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.71 | Np Likeness Score: -1.38 |
| 1. de Moura Sperotto ND, Deves Roth C, Rodrigues-Junior VS, Ev Neves C, Reisdorfer Paula F, da Silva Dadda A, Bergo P, Freitas de Freitas T, Souza Macchi F, Moura S, Duarte de Souza AP, Campos MM, Valim Bizarro C, Santos DS, Basso LA, Machado P.. (2019) Design of Novel Inhibitors of Human Thymidine Phosphorylase: Synthesis, Enzyme Inhibition, in Vitro Toxicity, and Impact on Human Glioblastoma Cancer., 62 (3): [PMID:30615449] [10.1021/acs.jmedchem.8b01305] |
Source(1):
