7-((2-chlorobenzyl)amino)-3-((4-hydroxy-1-(3-phenylpropanoyl)piperidin-4-yl)methyl)quinazolin-4(3H)-one

ID: ALA4870123

PubChem CID: 164624665

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(NCc4ccccc4Cl)ccc3C2O)CC1

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

Standard InChI Key:  BTNRDSGICSNVJA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4870123

   ---

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: -0.71

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