ID: ALA3244738
Chembl Id: CHEMBL3244738
PubChem CID: 90671959
Max Phase: Preclinical
Molecular Formula: C13H11N3O7S
Molecular Weight: 263.28
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=c1sccn1CC(=O)c1ccc([N+](=O)[O-])cc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C11H9N3O3S.C2H2O4/c12-11-13(5-6-18-11)7-10(15)8-1-3-9(4-2-8)14(16)17;3-1(4)2(5)6/h1-6,12H,7H2;(H,3,4)(H,5,6)
Standard InChI Key: CMJVRRSMNBXNCA-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: 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: 263.28 | Molecular Weight (Monoisotopic): 263.0365 | AlogP: 1.82 | #Rotatable Bonds: 4 |
| Polar Surface Area: 88.99 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.49 | CX Basic pKa: 8.96 | CX LogP: 1.92 | CX LogD: 0.41 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.52 | Np Likeness Score: -1.67 |
| 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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