N-(6-(3-morpholinophenoxy)-4-oxo-3,4-dihydroquinazolin-7-yl)-2-((4-(trifluoromethyl)benzyl)oxy)acetamide

ID: ALA4744025

PubChem CID: 162647220

Max Phase: Preclinical

Molecular Formula: C28H25F3N4O5

Molecular Weight: 554.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COCc1ccc(C(F)(F)F)cc1)Nc1cc2nc[nH]c(=O)c2cc1Oc1cccc(N2CCOCC2)c1

Standard InChI:  InChI=1S/C28H25F3N4O5/c29-28(30,31)19-6-4-18(5-7-19)15-39-16-26(36)34-24-14-23-22(27(37)33-17-32-23)13-25(24)40-21-3-1-2-20(12-21)35-8-10-38-11-9-35/h1-7,12-14,17H,8-11,15-16H2,(H,34,36)(H,32,33,37)

Standard InChI Key:  FRGYXZIYRYLYAC-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4744025

   ---

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: 554.53

Molecular Weight (Monoisotopic): 554.1777

AlogP: 4.73

#Rotatable Bonds: 8

Polar Surface Area: 105.78

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.14

CX Basic pKa: 4.53

CX LogP: 3.78

CX LogD: 3.78

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.32

Np Likeness Score: -1.57

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