ID: ALA3416543
Chembl Id: CHEMBL3416543
PubChem CID: 2235920
Max Phase: Preclinical
Molecular Formula: C24H19N5O3S2
Molecular Weight: 489.58
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(S(=O)(=O)Nc2cc(Sc3nnnn3-c3ccccc3)c(O)c3ccccc23)cc1
Standard InChI: InChI=1S/C24H19N5O3S2/c1-16-11-13-18(14-12-16)34(31,32)26-21-15-22(23(30)20-10-6-5-9-19(20)21)33-24-25-27-28-29(24)17-7-3-2-4-8-17/h2-15,26,30H,1H3
Standard InChI Key: JKAAYRGQCFFKCH-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: 489.58 | Molecular Weight (Monoisotopic): 489.0929 | AlogP: 4.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 110.00 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 7.62 | CX Basic pKa: ┄ | CX LogP: 5.57 | CX LogD: 5.33 |
| Aromatic Rings: 5 | Heavy Atoms: 34 | QED Weighted: 0.33 | Np Likeness Score: -1.89 |
| 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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