N-(3-(2-(3,3-difluoropiperidin-1-yl)-2-oxoethyl)-6-(3-morpholinophenoxy)-4-oxo-3,4-dihydroquinazolin-7-yl)-2-((4-(trifluoromethyl)benzyl)oxy)acetamide

ID: ALA4740438

PubChem CID: 162644703

Max Phase: Preclinical

Molecular Formula: C35H34F5N5O6

Molecular Weight: 715.68

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(COCc1ccc(C(F)(F)F)cc1)Nc1cc2ncn(CC(=O)N3CCCC(F)(F)C3)c(=O)c2cc1Oc1cccc(N2CCOCC2)c1

Standard InChI:  InChI=1S/C35H34F5N5O6/c36-34(37)9-2-10-44(21-34)32(47)18-45-22-41-28-17-29(42-31(46)20-50-19-23-5-7-24(8-6-23)35(38,39)40)30(16-27(28)33(45)48)51-26-4-1-3-25(15-26)43-11-13-49-14-12-43/h1,3-8,15-17,22H,2,9-14,18-21H2,(H,42,46)

Standard InChI Key:  STJGPPVIWXNZDP-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4740438

   ---

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: 715.68

Molecular Weight (Monoisotopic): 715.2429

AlogP: 5.46

#Rotatable Bonds: 10

Polar Surface Area: 115.23

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.14

CX Basic pKa: 4.29

CX LogP: 4.00

CX LogD: 4.00

Aromatic Rings: 4

Heavy Atoms: 51

QED Weighted: 0.22

Np Likeness Score: -1.54

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