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

ID: ALA5079944

Chembl Id: CHEMBL5079944

PubChem CID: 146627501

Max Phase: Preclinical

Molecular Formula: C31H34F2N4O3S

Molecular Weight: 580.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1)N1CCSC[C@H]1c1cc(F)ccc1F

Standard InChI:  InChI=1S/C31H34F2N4O3S/c32-23-8-9-25(33)24(16-23)27-18-41-15-14-37(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:  JTBLBLKQMCPUPU-JTSJOTPCSA-N

Alternative Forms

1. Parent:

   

   ALA5079944

   ---

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: 580.70

Molecular Weight (Monoisotopic): 580.2320

AlogP: 5.10

#Rotatable Bonds: 4

Polar Surface Area: 78.67

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.88

CX Basic pKa: 1.68

CX LogP: 3.39

CX LogD: 3.39

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.47

Np Likeness Score: -0.78

References

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

Source

Source(1):

• Patent Bioactivity Data