3-[[(10S)-7-[(3R)-3-(2,5-difluorophenyl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]-6-phenyl-pyrimidin-4-one

ID: ALA5082223

Chembl Id: CHEMBL5082223

PubChem CID: 146627556

Max Phase: Preclinical

Molecular Formula: C31H34F2N4O5S

Molecular Weight: 612.70

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCS(=O)(=O)C[C@H]1c1cc(F)ccc1F

Standard InChI:  InChI=1S/C31H34F2N4O5S/c32-23-8-9-25(33)24(16-23)27-18-43(41,42)15-14-37(27)29(39)35-13-12-31(40,30(19-35)10-4-5-11-30)20-36-21-34-26(17-28(36)38)22-6-2-1-3-7-22/h1-3,6-9,16-17,21,27,40H,4-5,10-15,18-20H2/t27-,31+/m0/s1

Standard InChI Key:  JATKNZZMWBFING-JTSJOTPCSA-N

Alternative Forms

  1. Parent:

    ALA5082223

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Associated Targets(Human)

USP19 Tbio Ubiquitin carboxyl-terminal hydrolase 19 (667 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 612.70Molecular Weight (Monoisotopic): 612.2218AlogP: 3.78#Rotatable Bonds: 4
Polar Surface Area: 112.81Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.88CX Basic pKa: 1.68CX LogP: 1.69CX LogD: 1.69
Aromatic Rings: 3Heavy Atoms: 43QED Weighted: 0.48Np Likeness Score: -0.90

References

1.  (2020)  Pharmaceutical compounds and their use as inhibitors of ubiquitin specific protease 19 (usp19), 

Source