| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4788707
Max Phase: Preclinical
Molecular Formula: C19H18F3N3O3S
Molecular Weight: 425.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)OCCCc2cn(-c3ccc(C(F)(F)F)cc3)nn2)cc1
Standard InChI: InChI=1S/C19H18F3N3O3S/c1-14-4-10-18(11-5-14)29(26,27)28-12-2-3-16-13-25(24-23-16)17-8-6-15(7-9-17)19(20,21)22/h4-11,13H,2-3,12H2,1H3
Standard InChI Key: QDWXAJNDJGHODR-UHFFFAOYSA-N
Associated Targets(Human)
26S proteasome non-ATPase regulatory subunit 10 86 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
A549 127892 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MDA-MB-231 73002 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 425.43 | Molecular Weight (Monoisotopic): 425.1021 | AlogP: 3.93 | #Rotatable Bonds: 7 |
| Polar Surface Area: 74.08 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.10 | CX LogP: 4.96 | CX LogD: 4.96 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.42 | Np Likeness Score: -1.62 |
References
| 1. Kanabar D,Farrales P,Kabir A,Juang D,Gnanmony M,Almasri J,Torrents N,Shukla S,Gupta V,Dukhande VV,D'Souza A,Muth A. (2020) Optimizing the aryl-triazole of cjoc42 for enhanced gankyrin binding and anti-cancer activity., 30 (17): [PMID:32738965] [10.1016/j.bmcl.2020.127372] |
| 2. Kanabar D, Goyal M, Kane EI, Chavan T, Kabir A, Wang X, Shukla S, Almasri J, Goswami S, Osman G, Kokolis M, Spratt DE, Gupta V, Muth A.. (2022) Small-Molecule Gankyrin Inhibition as a Therapeutic Strategy for Breast and Lung Cancer., 65 (13.0): [PMID:35758870] [10.1021/acs.jmedchem.2c00190] |
Source
Source(1):