ID: ALA3184123
Chembl Id: CHEMBL3184123
PubChem CID: 2956510
Max Phase: Preclinical
Molecular Formula: C23H18N2O5S2
Molecular Weight: 466.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=[N+]([O-])c1cccc(S(=O)(=O)Nc2cc(SCc3ccccc3)c(O)c3ccccc23)c1
Standard InChI: InChI=1S/C23H18N2O5S2/c26-23-20-12-5-4-11-19(20)21(14-22(23)31-15-16-7-2-1-3-8-16)24-32(29,30)18-10-6-9-17(13-18)25(27)28/h1-14,24,26H,15H2
Standard InChI Key: SMSUMPVKNCTGAG-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: 466.54 | Molecular Weight (Monoisotopic): 466.0657 | AlogP: 5.55 | #Rotatable Bonds: 7 |
| Polar Surface Area: 109.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.24 | CX Basic pKa: ┄ | CX LogP: 5.34 | CX LogD: 4.99 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.16 | Np Likeness Score: -1.57 |
| 1. PubChem BioAssay data set, |
| 2. Dahlin JL, Nissink JW, Strasser JM, Francis S, Higgins L, Zhou H, Zhang Z, Walters MA.. (2015) PAINS in the assay: chemical mechanisms of assay interference and promiscuous enzymatic inhibition observed during a sulfhydryl-scavenging HTS., 58 (5): [PMID:25634295] [10.1021/jm5019093] |
Source(2):
