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ID: ALA4642394
Max Phase: Preclinical
Molecular Formula: C20H21N3O5S
Molecular Weight: 415.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(-n2cc(CCCOS(=O)(=O)c3ccc(C)cc3)nn2)cc1
Standard InChI: InChI=1S/C20H21N3O5S/c1-15-5-11-19(12-6-15)29(25,26)28-13-3-4-17-14-23(22-21-17)18-9-7-16(8-10-18)20(24)27-2/h5-12,14H,3-4,13H2,1-2H3
Standard InChI Key: VYUDJPGSULLWAS-UHFFFAOYSA-N
Associated Targets(Human)
26S proteasome non-ATPase regulatory subunit 10 86 Activities
Hep 3B2 2332 Activities
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HepG2 196354 Activities
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A549 127892 Activities
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MDA-MB-231 73002 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 415.47 | Molecular Weight (Monoisotopic): 415.1202 | AlogP: 2.70 | #Rotatable Bonds: 8 |
| Polar Surface Area: 100.38 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.10 | CX LogP: 4.09 | CX LogD: 4.09 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.32 | Np Likeness Score: -1.34 |
References
| 1. Kanabar D, Farrales P, Gnanamony M, Almasri J, Abo-Ali EM, Otmankel Y, Shah H, Nguyen D, El Menyewi M, Dukhande VV, D'Souza A, Muth A.. (2020) Structural modification of the aryl sulfonate ester of cjoc42 for enhanced gankyrin binding and anti-cancer activity., 30 (4): [PMID:31902711] [10.1016/j.bmcl.2019.126889] |
| 2. 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] |
| 3. Kanabar D, Kabir A, Chavan T, Kong J, Yoganathan S, Muth A.. (2021) Identification of novel gankyrin binding scaffolds by high throughput virtual screening., 43 [PMID:33865970] [10.1016/j.bmcl.2021.128043] |
| 4. 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):