| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3237341
Max Phase: Preclinical
Molecular Formula: C25H14Cl2N4
Molecular Weight: 441.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc2[nH]cc(C(c3ccc(Cl)c(Cl)c3)c3c[nH]c4ccc(C#N)cc34)c2c1
Standard InChI: InChI=1S/C25H14Cl2N4/c26-21-4-3-16(9-22(21)27)25(19-12-30-23-5-1-14(10-28)7-17(19)23)20-13-31-24-6-2-15(11-29)8-18(20)24/h1-9,12-13,25,30-31H
Standard InChI Key: UUFJLUPAVSLMFE-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: 441.32 | Molecular Weight (Monoisotopic): 440.0596 | AlogP: 6.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.16 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 6.60 | CX LogD: 6.60 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: -0.79 |
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):