6-(3-chlorophenyl)-N-(3-(4-chlorophenyl)propyl)-4-oxo-3,4-dihydroquinazoline-7-carboxamide

ID: ALA4764873

PubChem CID: 156788043

Max Phase: Preclinical

Molecular Formula: C24H19Cl2N3O2

Molecular Weight: 452.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCc1ccc(Cl)cc1)c1cc2nc[nH]c(=O)c2cc1-c1cccc(Cl)c1

Standard InChI:  InChI=1S/C24H19Cl2N3O2/c25-17-8-6-15(7-9-17)3-2-10-27-23(30)20-13-22-21(24(31)29-14-28-22)12-19(20)16-4-1-5-18(26)11-16/h1,4-9,11-14H,2-3,10H2,(H,27,30)(H,28,29,31)

Standard InChI Key:  SNHPNSULUMPWEG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
    7.2771  -16.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2760  -17.6677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9908  -18.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9890  -16.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7043  -16.8367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7078  -17.6697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4268  -18.0809    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1472  -17.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1437  -16.8308    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4200  -16.4149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4155  -15.5900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5626  -16.4280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659  -15.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8522  -15.1899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1369  -15.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1398  -16.4319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5613  -18.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8472  -17.6665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5606  -18.9045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8478  -16.8415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1325  -18.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4184  -17.6653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4190  -16.8404    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7036  -18.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9896  -17.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9952  -16.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819  -16.4283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5662  -16.8403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682  -17.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2820  -18.0787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8532  -16.4303    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  6  2  0
  5  4  2  0
  4  1  1  0
  5  6  1  0
  5 10  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  1 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 20  2  0
 20 12  1  0
 16 23  1  0
  2 17  1  0
 17 18  1  0
 17 19  2  0
 18 21  1  0
 21 22  1  0
 22 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 25  1  0
 28 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764873

   ---

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: 452.34

Molecular Weight (Monoisotopic): 451.0854

AlogP: 5.26

#Rotatable Bonds: 6

Polar Surface Area: 74.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.12

CX Basic pKa: 3.95

CX LogP: 5.11

CX LogD: 5.11

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.39

Np Likeness Score: -0.97

References

1. Ma Y,Yang J,Wei X,Pei Y,Ye J,Li X,Si G,Tian J,Dong Y,Liu G.  (2020)  Nonpeptidic quinazolinone derivatives as dual nucleotide-binding oligomerization domain-like receptor 1/2 antagonists for adjuvant cancer chemotherapy.,  207  [PMID:32920426] [10.1016/j.ejmech.2020.112723]

Source

Source(1):

• Scientific Literature