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

ID: ALA4740810

PubChem CID: 156788055

Max Phase: Preclinical

Molecular Formula: C24H20ClN3O2

Molecular Weight: 417.90

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(NCCCc1ccccc1)c1cc2nc[nH]c(=O)c2cc1-c1cccc(Cl)c1

Standard InChI:  InChI=1S/C24H20ClN3O2/c25-18-10-4-9-17(12-18)19-13-21-22(27-15-28-24(21)30)14-20(19)23(29)26-11-5-8-16-6-2-1-3-7-16/h1-4,6-7,9-10,12-15H,5,8,11H2,(H,26,29)(H,27,28,30)

Standard InChI Key:  GZNXPDGIPHXVMJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   19.7061  -16.1242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7049  -16.9516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4197  -17.3644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4179  -15.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1332  -16.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1367  -16.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8558  -17.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5761  -16.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5727  -16.1147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8490  -15.6988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8444  -14.8739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.9915  -15.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9948  -14.8861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2810  -14.4738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5657  -14.8866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5685  -15.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.9901  -17.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2760  -16.9505    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.9895  -18.1885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.2767  -16.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5613  -17.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8471  -16.9493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8477  -16.1243    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   16.1324  -17.3613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4183  -16.9482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4239  -16.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7107  -15.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9949  -16.1243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9969  -16.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7108  -17.3628    0.0000 C   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
M  END

Alternative Forms

1. Parent:

   

   ALA4740810

   ---

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: 417.90

Molecular Weight (Monoisotopic): 417.1244

AlogP: 4.61

#Rotatable Bonds: 6

Polar Surface Area: 74.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.12

CX Basic pKa: 3.95

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.45

Np Likeness Score: -0.94

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