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

ID: ALA4744352

PubChem CID: 162648588

Max Phase: Preclinical

Molecular Formula: C26H19F6N3O3

Molecular Weight: 535.44

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H19F6N3O3/c27-25(28,29)17-6-4-15(5-7-17)13-38-9-8-33-23(36)20-12-22-21(24(37)35-14-34-22)11-19(20)16-2-1-3-18(10-16)26(30,31)32/h1-7,10-12,14H,8-9,13H2,(H,33,36)(H,34,35,37)

Standard InChI Key:  ZBGLQGLFVXNVNP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 35 36  1  0
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 14 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4744352

   ---

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: 535.44

Molecular Weight (Monoisotopic): 535.1331

AlogP: 5.57

#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: 4.88

CX LogD: 4.88

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.24

Np Likeness Score: -1.09

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