| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3237343
Max Phase: Preclinical
Molecular Formula: C25H15N5O2
Molecular Weight: 417.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2[nH]cc(C(c3ccccc3[N+](=O)[O-])c3c[nH]c4ccc(C#N)cc34)c2c1
Standard InChI: InChI=1S/C25H15N5O2/c26-11-15-5-7-22-18(9-15)20(13-28-22)25(17-3-1-2-4-24(17)30(31)32)21-14-29-23-8-6-16(12-27)10-19(21)23/h1-10,13-14,25,28-29H
Standard InChI Key: XRWMFAOYHGQRJW-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: 417.43 | Molecular Weight (Monoisotopic): 417.1226 | AlogP: 5.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 122.30 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 5 | Heavy Atoms: 32 | QED Weighted: 0.30 | Np Likeness Score: -0.77 |
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):