ID: ALA3416541
Chembl Id: CHEMBL3416541
PubChem CID: 6496804
Max Phase: Preclinical
Molecular Formula: C21H17NO4S2
Molecular Weight: 411.50
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Nc1cc(SCc2ccco2)c(O)c2ccccc12)c1ccccc1
Standard InChI: InChI=1S/C21H17NO4S2/c23-21-18-11-5-4-10-17(18)19(13-20(21)27-14-15-7-6-12-26-15)22-28(24,25)16-8-2-1-3-9-16/h1-13,22-23H,14H2
Standard InChI Key: SMFNOSSDKRVULH-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: 411.50 | Molecular Weight (Monoisotopic): 411.0599 | AlogP: 5.23 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.65 | CX Basic pKa: ┄ | CX LogP: 4.30 | CX LogD: 4.12 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.34 | Np Likeness Score: -1.39 |
| 1. 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] |
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