ID: ALA3244747
Chembl Id: CHEMBL3244747
PubChem CID: 90671968
Max Phase: Preclinical
Molecular Formula: C15H15N3O8S
Molecular Weight: 307.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)/N=c1\sccn1CC(O)c1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C13H13N3O4S.C2H2O4/c1-9(17)14-13-15(6-7-21-13)8-12(18)10-2-4-11(5-3-10)16(19)20;3-1(4)2(5)6/h2-7,12,18H,8H2,1H3;(H,3,4)(H,5,6)/b14-13-;
Standard InChI Key: ZFDBIBPWRNZKCV-HPWRNOGASA-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: 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: 307.33 | Molecular Weight (Monoisotopic): 307.0627 | AlogP: 1.64 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.73 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.86 | CX Basic pKa: 0.41 | CX LogP: 1.32 | CX LogD: 1.32 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.69 | Np Likeness Score: -1.72 |
| 1. Bhargava KK, Lee MH, Huang Y, Cunningham LS, Agrawal KC, Sartorelli AC.. (1977) Tetramisole analogues as inhibitors of alkaline phosphatase, an enzyme involved in the resistance of neoplastic cells to 6-thiopurines., 20 (4): [PMID:557560] [10.1021/jm00214a021] |
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