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

ID: ALA5070345

Chembl Id: CHEMBL5070345

PubChem CID: 154926834

Max Phase: Preclinical

Molecular Formula: C31H34F3N5O3

Molecular Weight: 581.64

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3F)cc2=O)C2(CCCC2)C1)N1CCNC[C@H]1c1cc(F)cc(F)c1

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

Standard InChI Key:  VYPMHYDJGVUYNW-JTSJOTPCSA-N

Alternative Forms

1. Parent:

   

   ALA5070345

   ---

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

Calculated Properties

Molecular Weight: 581.64

Molecular Weight (Monoisotopic): 581.2614

AlogP: 4.09

#Rotatable Bonds: 4

Polar Surface Area: 90.70

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.88

CX Basic pKa: 7.28

CX LogP: 2.64

CX LogD: 2.39

Aromatic Rings: 3

Heavy Atoms: 42

QED Weighted: 0.48

Np Likeness Score: -0.56

References

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

Source

Source(1):

• Patent Bioactivity Data