ID: ALA4069728
Max Phase: Preclinical
Molecular Formula: C13H12As2N2O10
Molecular Weight: 506.09
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cc([As](=O)(O)O)ccc1Cc1ccc([As](=O)(O)O)cc1[N+](=O)[O-]
Standard InChI: InChI=1S/C13H12As2N2O10/c18-14(19,20)10-3-1-8(12(6-10)16(24)25)5-9-2-4-11(15(21,22)23)7-13(9)17(26)27/h1-4,6-7H,5H2,(H2,18,19,20)(H2,21,22,23)
Standard InChI Key: BXTDTVJGSPDHGD-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: 506.09 | Molecular Weight (Monoisotopic): 505.8924 | AlogP: | #Rotatable Bonds: |
| Polar Surface Area: | Molecular Species: | HBA: | HBD: |
| #RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
| Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
| 1. (2013) TASPASE1 inhibitors and their uses, |
Source(1):
