ID: ALA3244743
Chembl Id: CHEMBL3244743
PubChem CID: 90671964
Max Phase: Preclinical
Molecular Formula: C16H16N2O6S
Molecular Weight: 274.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)/N=c1\sccn1CC(=O)c1ccc(C)cc1.O=C(O)C(=O)O
Standard InChI: InChI=1S/C14H14N2O2S.C2H2O4/c1-10-3-5-12(6-4-10)13(18)9-16-7-8-19-14(16)15-11(2)17;3-1(4)2(5)6/h3-8H,9H2,1-2H3;(H,3,4)(H,5,6)/b15-14-;
Standard InChI Key: USFOTEQKNTWKMI-BGWNKZQTSA-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: 274.35 | Molecular Weight (Monoisotopic): 274.0776 | AlogP: 2.19 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.43 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.14 | CX Basic pKa: 0.33 | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.81 | Np Likeness Score: -1.80 |
| 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):
