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ID: ALA4435850
Max Phase: Preclinical
Molecular Formula: C18H15NO3
Molecular Weight: 293.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: NCc1ccc(OC(=O)Oc2ccc3ccccc3c2)cc1
Standard InChI: InChI=1S/C18H15NO3/c19-12-13-5-8-16(9-6-13)21-18(20)22-17-10-7-14-3-1-2-4-15(14)11-17/h1-11H,12,19H2
Standard InChI Key: NWEFLCOABYDDSB-UHFFFAOYSA-N
Associated Targets(Human)
CTRC Tchem Chymotrypsin (134 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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UCHL3 Tchem Ubiquitin carboxyl-terminal hydrolase isozyme L3 (50 Activities)
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USP8 Tchem Ubiquitin carboxyl-terminal hydrolase 8 (245 Activities)
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USP19 Tbio Ubiquitin carboxyl-terminal hydrolase 19 (667 Activities)
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UCHL1 Tchem Ubiquitin carboxyl-terminal hydrolase isozyme L1 (107 Activities)
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UCHL5 Tbio Ubiquitin carboxyl-terminal hydrolase isozyme L5 (42 Activities)
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USP15 Tbio Ubiquitin carboxyl-terminal hydrolase 15 (7 Activities)
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USP28 Tchem Ubiquitin carboxyl-terminal hydrolase 28 (268 Activities)
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USP17L24 Tbio Ubiquitin carboxyl-terminal hydrolase 17-like protein 24 (1 Activities)
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PRSS1 Tclin Trypsin (2137 Activities)
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PSMD1 Tbio 26S proteasome (143 Activities)
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K562 (73714 Activities)
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MCF7 (126967 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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B16-F10 (4610 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: 293.32 | Molecular Weight (Monoisotopic): 293.1052 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.55 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.22 | CX LogP: 3.97 | CX LogD: 2.17 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.59 | Np Likeness Score: -0.18 |
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):