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

ID: ALA5077626

Chembl Id: CHEMBL5077626

PubChem CID: 146671407

Max Phase: Preclinical

Molecular Formula: C31H34F3N5O3

Molecular Weight: 581.64

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cc(F)ccc1F

Standard InChI:  InChI=1S/C31H34F3N5O3/c32-21-7-8-25(34)23(15-21)27-17-35-12-14-39(27)29(41)37-13-11-31(42,30(18-37)9-3-4-10-30)19-38-20-36-26(16-28(38)40)22-5-1-2-6-24(22)33/h1-2,5-8,15-16,20,27,35,42H,3-4,9-14,17-19H2/t27-,31+/m0/s1

Standard InChI Key:  FKMHIZQRFTZAME-JTSJOTPCSA-N

Alternative Forms

  1. Parent:

    ALA5077626

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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: 581.64Molecular Weight (Monoisotopic): 581.2614AlogP: 4.09#Rotatable Bonds: 4
Polar Surface Area: 90.70Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: 1HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.88CX Basic pKa: 7.14CX LogP: 2.64CX LogD: 2.45
Aromatic Rings: 3Heavy Atoms: 42QED Weighted: 0.48Np Likeness Score: -0.66

References

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

Source