ID: ALA3244737
Chembl Id: CHEMBL3244737
PubChem CID: 90671958
Max Phase: Preclinical
Molecular Formula: C13H11BrN2O5S
Molecular Weight: 297.18
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: N=c1sccn1CC(=O)c1ccc(Br)cc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C11H9BrN2OS.C2H2O4/c12-9-3-1-8(2-4-9)10(15)7-14-5-6-16-11(14)13;3-1(4)2(5)6/h1-6,13H,7H2;(H,3,4)(H,5,6)
Standard InChI Key: LUGXSZSSCXPGLX-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: 297.18 | Molecular Weight (Monoisotopic): 295.9619 | AlogP: 2.67 | #Rotatable Bonds: 3 |
| Polar Surface Area: 45.85 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.99 | CX Basic pKa: 8.96 | CX LogP: 2.75 | CX LogD: 1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 16 | QED Weighted: 0.87 | Np Likeness Score: -1.42 |
| 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] |
Source(1):
