6-(3-chlorophenyl)-4-oxo-N-(2-((4-(trifluoromethyl)benzyl)oxy)ethyl)-3,4-dihydroquinazoline-7-carboxamide

ID: ALA4764160

PubChem CID: 162662183

Max Phase: Preclinical

Molecular Formula: C25H19ClF3N3O3

Molecular Weight: 501.89

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCOCc1ccc(C(F)(F)F)cc1)c1cc2nc[nH]c(=O)c2cc1-c1cccc(Cl)c1

Standard InChI:  InChI=1S/C25H19ClF3N3O3/c26-18-3-1-2-16(10-18)19-11-21-22(31-14-32-24(21)34)12-20(19)23(33)30-8-9-35-13-15-4-6-17(7-5-15)25(27,28)29/h1-7,10-12,14H,8-9,13H2,(H,30,33)(H,31,32,34)

Standard InChI Key:  IRWVLTGOWXFIAT-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 35 38  0  0  0  0  0  0  0  0999 V2000
   33.3559   -9.0747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3546   -9.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0695  -10.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.0677   -8.6619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7830   -9.0711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7864   -9.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5056  -10.3154    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2259   -9.8982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2225   -9.0651    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.4988   -8.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.4942   -7.8243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.6413   -8.6623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6445   -7.8364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9308   -7.4242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2155   -7.8369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2183   -8.6661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.5055   -9.0814    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   32.6399  -10.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.9258   -9.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.6393  -11.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.9265   -9.0759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.2110  -10.3128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4969   -9.8998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.7821  -10.3117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.0680   -9.8986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3533  -10.3106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6418   -9.8958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9274  -10.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9263  -11.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6455  -11.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.3568  -11.1322    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2128  -11.5458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5130  -11.0758    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   26.2469  -12.4075    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   25.4966  -11.8538    0.0000 F   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 21  2  0
 21 12  1  0
 16 17  1  0
  2 18  1  0
 18 19  1  0
 18 20  2  0
 19 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 26  1  0
 32 33  1  0
 32 34  1  0
 32 35  1  0
 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4764160

   ---

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: 501.89

Molecular Weight (Monoisotopic): 501.1067

AlogP: 5.21

#Rotatable Bonds: 7

Polar Surface Area: 84.08

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.12

CX Basic pKa: 3.95

CX LogP: 4.61

CX LogD: 4.61

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.34

Np Likeness Score: -1.28

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