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

ID: ALA5093075

Chembl Id: CHEMBL5093075

PubChem CID: 146671393

Max Phase: Preclinical

Molecular Formula: C31H35F2N5O4S

Molecular Weight: 611.71

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N=S1(=O)CCN(C(=O)N2CC[C@@](O)(Cn3cnc(-c4ccccc4)cc3=O)C3(CCCC3)C2)[C@H](c2cc(F)ccc2F)C1

Standard InChI:  InChI=1S/C31H35F2N5O4S/c32-23-8-9-25(33)24(16-23)27-18-43(34,42)15-14-38(27)29(40)36-13-12-31(41,30(19-36)10-4-5-11-30)20-37-21-35-26(17-28(37)39)22-6-2-1-3-7-22/h1-3,6-9,16-17,21,27,34,41H,4-5,10-15,18-20H2/t27-,31+,43?/m0/s1

Standard InChI Key:  ADGMZSKBXKXKCQ-ZTHWJXPNSA-N

Alternative Forms

1. Parent:

   

   ALA5093075

   ---

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: 611.71

Molecular Weight (Monoisotopic): 611.2378

AlogP: 4.41

#Rotatable Bonds: 4

Polar Surface Area: 119.59

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.88

CX Basic pKa: 2.82

CX LogP: 1.70

CX LogD: 1.70

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.45

Np Likeness Score: -0.74

References

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

Source

Source(1):

• Patent Bioactivity Data