N-(3-((4-hydroxy-1-(3-phenylbutanoyl)piperidin-4-yl)methyl)-4-oxo-3,4-dihydroquinazolin-7-yl)-3-(piperidin-1-yl)propanamide

ID: ALA5286779

Max Phase: Preclinical

Molecular Formula: C32H41N5O4

Molecular Weight: 559.71

Names and Identifiers

Canonical SMILES:  CC(CC(=O)N1CCC(O)(Cn2cnc3cc(NC(=O)CCN4CCCCC4)ccc3c2=O)CC1)c1ccccc1

Standard InChI:  InChI=1S/C32H41N5O4/c1-24(25-8-4-2-5-9-25)20-30(39)36-18-13-32(41,14-19-36)22-37-23-33-28-21-26(10-11-27(28)31(37)40)34-29(38)12-17-35-15-6-3-7-16-35/h2,4-5,8-11,21,23-24,41H,3,6-7,12-20,22H2,1H3,(H,34,38)

Standard InChI Key:  KEFUSYLFCNBJLJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 32 34  1  0
 34 35  1  0
 35 36  2  0
 36 37  1  0
 37 38  2  0
 38 39  1  0
 39 34  2  0
 30 40  2  0
 24 41  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286779

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 559.71

Molecular Weight (Monoisotopic): 559.3159

AlogP: 3.76

#Rotatable Bonds: 9

Polar Surface Area: 107.77

Molecular Species: BASE

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.22

CX Basic pKa: 9.21

CX LogP: 2.22

CX LogD: 0.41

Aromatic Rings: 3

Heavy Atoms: 41

QED Weighted: 0.41

Np Likeness Score: -1.24

References

1. 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(1):

• Scientific Literature