4-(2-fluorophenyl)-1-[[(10S)-7-[(2R)-2-(3-fluorophenyl)piperazine-1-carbonyl]-10-hydroxy-7-azaspiro[4.5]decan-10-yl]methyl]pyridin-2-one

ID: ALA5078167

Chembl Id: CHEMBL5078167

PubChem CID: 150692384

Max Phase: Preclinical

Molecular Formula: C32H36F2N4O3

Molecular Weight: 562.66

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(N1CC[C@@](O)(Cn2ccc(-c3ccccc3F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cccc(F)c1

Standard InChI:  InChI=1S/C32H36F2N4O3/c33-25-7-5-6-24(18-25)28-20-35-14-17-38(28)30(40)37-16-13-32(41,31(21-37)11-3-4-12-31)22-36-15-10-23(19-29(36)39)26-8-1-2-9-27(26)34/h1-2,5-10,15,18-19,28,35,41H,3-4,11-14,16-17,20-22H2/t28-,32+/m0/s1

Standard InChI Key:  JKDQXRUTZLPJMC-GMCHKSTQSA-N

Alternative Forms

  1. Parent:

    ALA5078167

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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: 562.66Molecular Weight (Monoisotopic): 562.2755AlogP: 4.56#Rotatable Bonds: 4
Polar Surface Area: 77.81Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 1HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 1
CX Acidic pKa: 13.88CX Basic pKa: 7.38CX LogP: 3.29CX LogD: 3.00
Aromatic Rings: 3Heavy Atoms: 41QED Weighted: 0.49Np Likeness Score: -0.48

References

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

Source