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ID: ALA4789644
Max Phase: Preclinical
Molecular Formula: C19H21N3O4S
Molecular Weight: 387.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1ccc(-n2cc(CCCOS(=O)(=O)c3ccc(C)cc3)nn2)cc1
Standard InChI: InChI=1S/C19H21N3O4S/c1-15-5-11-19(12-6-15)27(23,24)26-13-3-4-16-14-22(21-20-16)17-7-9-18(25-2)10-8-17/h5-12,14H,3-4,13H2,1-2H3
Standard InChI Key: VAISOUCZKVCRHN-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: 387.46 | Molecular Weight (Monoisotopic): 387.1253 | AlogP: 2.92 | #Rotatable Bonds: 8 |
| Polar Surface Area: 83.31 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.10 | CX LogP: 3.92 | CX LogD: 3.92 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.44 | Np Likeness Score: -1.41 |
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):