SID22406937

ID: ALA1493046

Cas Number: 670268-20-9

PubChem CID: 675432

Max Phase: Preclinical

Molecular Formula: C19H23FN2O

Molecular Weight: 314.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C(=O)CN2CCCCC2)c(C)n1-c1ccc(F)cc1

Standard InChI:  InChI=1S/C19H23FN2O/c1-14-12-18(19(23)13-21-10-4-3-5-11-21)15(2)22(14)17-8-6-16(20)7-9-17/h6-9,12H,3-5,10-11,13H2,1-2H3

Standard InChI Key:  RYIVINSSPOAIBA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
    1.3434    1.6143    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9053   -4.3764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -1.6857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5462   -4.2039    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0108   -2.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7559   -2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6759   -2.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434   -0.8607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9309   -2.9553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2408   -3.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289   -0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579   -0.4482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0613   -3.5365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7954   -1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1087   -1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6289    0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0579    0.3768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    0.7893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -4.1177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2107   -4.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8516   -4.7851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -5.6250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5161   -5.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0
  2 10  2  0
  3  5  1  0
  3  7  1  0
  3  8  1  0
  4 13  1  0
  4 19  1  0
  4 20  1  0
  5  6  2  0
  5 14  1  0
  6  9  1  0
  6 10  1  0
  7  9  2  0
  7 15  1  0
  8 11  2  0
  8 12  1  0
 10 13  1  0
 11 16  1  0
 12 17  2  0
 16 18  2  0
 17 18  1  0
 19 21  1  0
 20 22  1  0
 21 23  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1493046

   1-(1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl)-2-(piperidin-1-yl)ethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 314.40

Molecular Weight (Monoisotopic): 314.1794

AlogP: 3.90

#Rotatable Bonds: 4

Polar Surface Area: 25.24

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.01

CX LogP: 3.78

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.80

Np Likeness Score: -2.24

References

1. PubChem BioAssay data set, 

2. Li P, Liu HM..  (2020)  Recent advances in the development of ubiquitin-specific-processing protease 7 (USP7) inhibitors.,  191  [PMID:32092586] [10.1016/j.ejmech.2020.112107]

Source

Source(2):

• Scientific Literature
• PubChem BioAssays