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ID: ALA4534969
Max Phase: Preclinical
Molecular Formula: C19H17N3O3
Molecular Weight: 335.36
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: N/N=C/NCc1ccc(OC(=O)Oc2ccc3ccccc3c2)cc1
Standard InChI: InChI=1S/C19H17N3O3/c20-22-13-21-12-14-5-8-17(9-6-14)24-19(23)25-18-10-7-15-3-1-2-4-16(15)11-18/h1-11,13H,12,20H2,(H,21,22)
Standard InChI Key: CLZUILRKJGVSGQ-UHFFFAOYSA-N
Associated Targets(Human)
SENP6 Tchem Sentrin-specific protease 6 (1074 Activities)
USP9X Tbio Probable ubiquitin carboxyl-terminal hydrolase FAF-X (500 Activities)
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USP7 Tchem Ubiquitin carboxyl-terminal hydrolase 7 (837 Activities)
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CTRC Tchem Chymotrypsin (134 Activities)
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PRSS1 Tclin Trypsin (2137 Activities)
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OTUB1 Tbio Ubiquitin thioesterase OTUB1 (157 Activities)
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IMPDH2 Tclin Inosine-5'-monophosphate dehydrogenase 2 (1326 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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GAPDH Tchem Glyceraldehyde-3-phosphate dehydrogenase liver (1284 Activities)
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PHGDH Tchem D-3-phosphoglycerate dehydrogenase (883 Activities)
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MCM6 Tbio DNA replication licensing factor MCM6 (11 Activities)
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PSMB2 Tclin Proteasome Macropain subunit (1025 Activities)
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Associated Targets(non-human)
CELA2A Pancreatic elastase (395 Activities)
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Papain (844 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: 335.36 | Molecular Weight (Monoisotopic): 335.1270 | AlogP: 3.41 | #Rotatable Bonds: 5 |
| Polar Surface Area: 85.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.28 | CX LogP: 3.57 | CX LogD: 2.65 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.19 | Np Likeness Score: -0.42 |
References
| 1. Long MJC, Lawson AP, Baggio R, Qian Y, Rozhansky L, Fasci D, El Oualid F, Weerapana E, Hedstrom L.. (2019) Diarylcarbonates are a new class of deubiquitinating enzyme inhibitor., 29 (2): [PMID:30528168] [10.1016/j.bmcl.2018.11.055] |
Source
Source(1):