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

ID: ALA5076074

Chembl Id: CHEMBL5076074

PubChem CID: 146627580

Max Phase: Preclinical

Molecular Formula: C32H39N5O3

Molecular Weight: 541.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C[C@@]1(c2ccccc2)CNCCN1C(=O)N1CC[C@@](O)(Cn2cnc(-c3ccccc3)cc2=O)C2(CCCC2)C1

Standard InChI:  InChI=1S/C32H39N5O3/c1-30(26-12-6-3-7-13-26)21-33-17-19-37(30)29(39)35-18-16-32(40,31(22-35)14-8-9-15-31)23-36-24-34-27(20-28(36)38)25-10-4-2-5-11-25/h2-7,10-13,20,24,33,40H,8-9,14-19,21-23H2,1H3/t30-,32+/m0/s1

Standard InChI Key:  PVMMGYCTRFCPMW-XDFJSJKPSA-N

Alternative Forms

1. Parent:

   

   ALA5076074

   ---

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: 541.70

Molecular Weight (Monoisotopic): 541.3053

AlogP: 3.85

#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: 7.63

CX LogP: 2.49

CX LogD: 2.06

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.52

Np Likeness Score: -0.21

References

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

Source

Source(1):

• Patent Bioactivity Data