7-((4-chlorobenzyl)amino)-3-((4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl)methyl)quinazolin-4(3H)-one

ID: ALA4871556

PubChem CID: 164622011

Max Phase: Preclinical

Molecular Formula: C30H33ClN4O3

Molecular Weight: 533.07

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(CCc1ccccc1)N1CCC(O)(CN2C=Nc3cc(NCc4ccc(Cl)cc4)ccc3C2O)CC1

Standard InChI:  InChI=1S/C30H33ClN4O3/c31-24-9-6-23(7-10-24)19-32-25-11-12-26-27(18-25)33-21-35(29(26)37)20-30(38)14-16-34(17-15-30)28(36)13-8-22-4-2-1-3-5-22/h1-7,9-12,18,21,29,32,37-38H,8,13-17,19-20H2

Standard InChI Key:  QYSZIFSBJLVEHG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 38 42  0  0  0  0  0  0  0  0999 V2000
   -0.5497  -26.8110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1580  -26.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8673  -26.8056    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5735  -26.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811  -26.8037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2699  -25.1693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5672  -25.5822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842  -25.5751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9837  -26.3892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6847  -26.7943    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3905  -26.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3910  -25.5758    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6855  -25.1661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6848  -24.3489    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993  -25.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8064  -25.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7993  -26.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5024  -26.8040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2131  -26.4000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2163  -25.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5088  -25.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0134  -24.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9186  -26.8123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9143  -27.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6285  -26.4075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3340  -26.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0439  -26.4150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7471  -26.8319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4565  -26.4278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4613  -25.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7508  -25.1975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0443  -25.6040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615  -26.4017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9673  -26.8122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9617  -27.6303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479  -28.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474  -27.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6676  -28.0425    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  9  1  0
  8  6  1  0
  6  7  2  0
  7  4  1  0
  8  9  2  0
  8 13  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 16 21  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 16 22  1  0
 19 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  2  0
 32 27  1  0
  1 33  2  0
 33 34  1  0
 34 35  2  0
 35 36  1  0
 36 37  2  0
 37  1  1  0
 35 38  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4871556

   ---

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: 533.07

Molecular Weight (Monoisotopic): 532.2241

AlogP: 4.90

#Rotatable Bonds: 8

Polar Surface Area: 88.40

Molecular Species: NEUTRAL

HBA: 6

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 12.62

CX Basic pKa: 7.41

CX LogP: 3.53

CX LogD: 3.24

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.38

Np Likeness Score: -0.61

References

1. Li P, Liu Y, Yang H, Liu HM..  (2021)  Design, synthesis, biological evaluation and structure-activity relationship study of quinazolin-4(3H)-one derivatives as novel USP7 inhibitors.,  216  [PMID:33684824] [10.1016/j.ejmech.2021.113291]

Source

Source(1):

• Scientific Literature