| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3237340
Max Phase: Preclinical
Molecular Formula: C26H18N4O2
Molecular Weight: 418.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(C(c2c[nH]c3ccc(C#N)cc23)c2c[nH]c3ccc(C#N)cc23)ccc1O
Standard InChI: InChI=1S/C26H18N4O2/c1-32-25-10-17(4-7-24(25)31)26(20-13-29-22-5-2-15(11-27)8-18(20)22)21-14-30-23-6-3-16(12-28)9-19(21)23/h2-10,13-14,26,29-31H,1H3
Standard InChI Key: AXUJISYZECJAMF-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: 418.46 | Molecular Weight (Monoisotopic): 418.1430 | AlogP: 5.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.57 | CX Basic pKa: | CX LogP: 4.93 | CX LogD: 4.93 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -0.20 |
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):