ID: ALA1644886
Chembl Id: CHEMBL1644886
Max Phase: Preclinical
Molecular Formula: C20H14N2O8S2
Molecular Weight: 474.47
Molecule Type: Small molecule
Associated Items:
Synonyms: Pontacyl Violet 6R
Canonical SMILES: O=S(=O)(O)c1cc(O)c2c(O)c(/N=N/c3cccc4ccccc34)c(S(=O)(=O)O)cc2c1
Standard InChI: InChI=1S/C20H14N2O8S2/c23-16-10-13(31(25,26)27)8-12-9-17(32(28,29)30)19(20(24)18(12)16)22-21-15-7-3-5-11-4-1-2-6-14(11)15/h1-10,23-24H,(H,25,26,27)(H,28,29,30)/b22-21+
Standard InChI Key: NMBIMCYCRFBUAF-QURGRASLSA-N
ALA1644886
Pontacyl Violet 6R| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 474.47 | Molecular Weight (Monoisotopic): 474.0192 | AlogP: 4.31 | #Rotatable Bonds: 4 |
| Polar Surface Area: 173.92 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 10 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -2.99 | CX Basic pKa: ┄ | CX LogP: -0.05 | CX LogD: -1.13 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.25 | Np Likeness Score: -0.22 |
| 1. Yamada Y, Fujii T, Ishijima R, Tachibana H, Yokoue N, Takasawa R, Tanuma S.. (2011) DR396, an apoptotic DNase γ inhibitor, attenuates high mobility group box 1 release from apoptotic cells., 19 (1): [PMID:21167721] [10.1016/j.bmc.2010.11.037] |
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