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ID: ALA4749912
Max Phase: Preclinical
Molecular Formula: C18H18FN3O3S
Molecular Weight: 375.43
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)OCCCc2cn(-c3cccc(F)c3)nn2)cc1
Standard InChI: InChI=1S/C18H18FN3O3S/c1-14-7-9-18(10-8-14)26(23,24)25-11-3-5-16-13-22(21-20-16)17-6-2-4-15(19)12-17/h2,4,6-10,12-13H,3,5,11H2,1H3
Standard InChI Key: BPSBKVZXVOHEJZ-UHFFFAOYSA-N
Associated Targets(Human)
26S proteasome non-ATPase regulatory subunit 10 86 Activities
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: 375.43 | Molecular Weight (Monoisotopic): 375.1053 | AlogP: 3.05 | #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: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.47 | Np Likeness Score: -1.88 |
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] |
Source
Source(1):