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4-(guanidinomethyl)phenyl(naphthalene-2-yl)carbonate ID: ALA4534969
Chembl Id: CHEMBL4534969
PubChem CID: 155547866
Max Phase: Preclinical
Molecular Formula: C19H17N3O3
Molecular Weight: 335.36
Molecule Type: Unknown
Associated Items:
Names and Identifiers 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) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 335.36Molecular Weight (Monoisotopic): 335.1270AlogP: 3.41#Rotatable Bonds: 5Polar Surface Area: 85.94Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 8.28CX LogP: 3.57CX LogD: 2.65Aromatic Rings: 3Heavy Atoms: 25QED Weighted: 0.19Np 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 ]
