7-Chloro-3-((4-hydroxy-1-(2-(4-(trifluoromethyl)phenyl)acetyl)piperidin-4-yl)methyl)quinazolin-4(3H)-one

ID: ALA4879049

PubChem CID: 164626254

Max Phase: Preclinical

Molecular Formula: C23H21ClF3N3O3

Molecular Weight: 479.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(Cc1ccc(C(F)(F)F)cc1)N1CCC(O)(Cn2cnc3cc(Cl)ccc3c2=O)CC1

Standard InChI:  InChI=1S/C23H21ClF3N3O3/c24-17-5-6-18-19(12-17)28-14-30(21(18)32)13-22(33)7-9-29(10-8-22)20(31)11-15-1-3-16(4-2-15)23(25,26)27/h1-6,12,14,33H,7-11,13H2

Standard InChI Key:  CSFFZKHZGKXOLD-UHFFFAOYSA-N

Molfile:  

 
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 30 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4879049

   ---

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: 479.89

Molecular Weight (Monoisotopic): 479.1224

AlogP: 3.66

#Rotatable Bonds: 4

Polar Surface Area: 75.43

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.56

CX LogP: 2.75

CX LogD: 2.75

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.62

Np Likeness Score: -1.16

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