7,8-dimethyl-2-((pyrimidin-2-ylthio)methyl)quinazolin-4(3H)-one

ID: ALA5186007

PubChem CID: 137332078

Max Phase: Preclinical

Molecular Formula: C15H14N4OS

Molecular Weight: 298.37

Names and Identifiers

Canonical SMILES:  Cc1ccc2c(=O)[nH]c(CSc3ncccn3)nc2c1C

Standard InChI:  InChI=1S/C15H14N4OS/c1-9-4-5-11-13(10(9)2)18-12(19-14(11)20)8-21-15-16-6-3-7-17-15/h3-7H,8H2,1-2H3,(H,18,19,20)

Standard InChI Key:  NHFMMPLQVIZDPX-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -2.4986    1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    1.6492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0721    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4986    0.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    1.2373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3570    0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575   -0.0002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3575    2.4751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8256    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -1.2381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5011   -0.8258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -1.2378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2133   -2.0632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5029   -2.4751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7863   -2.0669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2133   -0.0040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
  4  3  2  0
  5  4  1  0
  1  6  1  0
  6  5  2  0
  3  7  1  0
  8  7  1  0
  9  8  1  0
 10  9  2  0
  4 10  1  0
  7 11  2  0
  9 12  1  0
 12 13  1  0
 14 13  1  0
  5 15  1  0
 16 14  2  0
 17 16  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 14 20  1  0
  6 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5186007

   ---

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: 298.37

Molecular Weight (Monoisotopic): 298.0888

AlogP: 2.62

#Rotatable Bonds: 3

Polar Surface Area: 71.53

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.78

CX Basic pKa: 4.73

CX LogP: 2.55

CX LogD: 2.55

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -1.80

References

1. Nizi MG, Maksimainen MM, Lehtiö L, Tabarrini O..  (2022)  Medicinal Chemistry Perspective on Targeting Mono-ADP-Ribosylating PARPs with Small Molecules.,  65  (11.0): [PMID:35608571] [10.1021/acs.jmedchem.2c00281]

Source

Source(1):

• Scientific Literature