ID: ALA3416542
Chembl Id: CHEMBL3416542
PubChem CID: 9541524
Max Phase: Preclinical
Molecular Formula: C23H16N2O3S3
Molecular Weight: 464.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=S(=O)(Nc1cc(Sc2nc3ccccc3s2)c(O)c2ccccc12)c1ccccc1
Standard InChI: InChI=1S/C23H16N2O3S3/c26-22-17-11-5-4-10-16(17)19(25-31(27,28)15-8-2-1-3-9-15)14-21(22)30-23-24-18-12-6-7-13-20(18)29-23/h1-14,25-26H
Standard InChI Key: YWKQAYXCVAARCZ-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: 464.59 | Molecular Weight (Monoisotopic): 464.0323 | AlogP: 6.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 79.29 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 7.54 | CX Basic pKa: 0.81 | CX LogP: 6.16 | CX LogD: 5.88 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.31 | Np Likeness Score: -1.48 |
| 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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