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

ID: ALA5077692

Chembl Id: CHEMBL5077692

PubChem CID: 146671409

Max Phase: Preclinical

Molecular Formula: C32H37F2N5O4

Molecular Weight: 593.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccccc1-c1cc(=O)n(C[C@]2(O)CCN(C(=O)N3CCNC[C@H]3c3cc(F)ccc3F)CC23CCCC3)cn1

Standard InChI:  InChI=1S/C32H37F2N5O4/c1-43-28-7-3-2-6-23(28)26-17-29(40)38(21-36-26)20-32(42)12-14-37(19-31(32)10-4-5-11-31)30(41)39-15-13-35-18-27(39)24-16-22(33)8-9-25(24)34/h2-3,6-9,16-17,21,27,35,42H,4-5,10-15,18-20H2,1H3/t27-,32+/m0/s1

Standard InChI Key:  SMYUAEPKFNEFJS-QVWWMRLHSA-N

Alternative Forms

1. Parent:

   

   ALA5077692

   ---

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: 593.68

Molecular Weight (Monoisotopic): 593.2814

AlogP: 3.96

#Rotatable Bonds: 5

Polar Surface Area: 99.93

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: 7.14

CX LogP: 2.34

CX LogD: 2.15

Aromatic Rings: 3

Heavy Atoms: 43

QED Weighted: 0.46

Np Likeness Score: -0.58

References

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

Source

Source(1):

• Patent Bioactivity Data