| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3237339
Max Phase: Preclinical
Molecular Formula: C26H18N4S
Molecular Weight: 418.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(C(c2c[nH]c3ccc(C#N)cc23)c2c[nH]c3ccc(C#N)cc23)cc1
Standard InChI: InChI=1S/C26H18N4S/c1-31-19-6-4-18(5-7-19)26(22-14-29-24-8-2-16(12-27)10-20(22)24)23-15-30-25-9-3-17(13-28)11-21(23)25/h2-11,14-15,26,29-30H,1H3
Standard InChI Key: WYLJDCFBJCUONL-UHFFFAOYSA-N
Associated Targets(non-human)
Beta-glucuronidase 291 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 418.53 | Molecular Weight (Monoisotopic): 418.1252 | AlogP: 6.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 79.16 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.02 | CX LogD: 6.02 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.34 | Np Likeness Score: -0.75 |
References
| 1. Khan KM, Rahim F, Wadood A, Taha M, Khan M, Naureen S, Ambreen N, Hussain S, Perveen S, Choudhary MI.. (2014) Evaluation of bisindole as potent β-glucuronidase inhibitors: synthesis and in silico based studies., 24 (7): [PMID:24602903] [10.1016/j.bmcl.2014.02.015] |
Source
Source(1):