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

ID: ALA5077826

Chembl Id: CHEMBL5077826

PubChem CID: 146627593

Max Phase: Preclinical

Molecular Formula: C32H39N5O3

Molecular Weight: 541.70

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N[C@H]1CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2ccccc2)C1

Standard InChI:  InChI=1S/C32H39N5O3/c33-26-13-17-37(28(19-26)25-11-5-2-6-12-25)30(39)35-18-16-32(40,31(21-35)14-7-8-15-31)22-36-23-34-27(20-29(36)38)24-9-3-1-4-10-24/h1-6,9-12,20,23,26,28,40H,7-8,13-19,21-22,33H2/t26-,28-,32+/m0/s1

Standard InChI Key:  HUYPEWSYXZZSSU-ZSHICZCASA-N

Alternative Forms

1. Parent:

   

   ALA5077826

   ---

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: 4.19

#Rotatable Bonds: 4

Polar Surface Area: 104.69

Molecular Species: BASE

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.88

CX Basic pKa: 9.81

CX LogP: 1.96

CX LogD: -0.36

Aromatic Rings: 3

Heavy Atoms: 40

QED Weighted: 0.52

Np Likeness Score: -0.20

References

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

Source

Source(1):

• Patent Bioactivity Data