N-(6-(3-(dimethylamino)phenoxy)-3-(2-(4-fluoropiperidin-1-yl)-2-oxoethyl)-4-oxo-3,4-dihydroquinazolin-7-yl)-2-((4-(trifluoromethyl)benzyl)oxy)acetamide

ID: ALA4763527

PubChem CID: 162662060

Max Phase: Preclinical

Molecular Formula: C33H33F4N5O5

Molecular Weight: 655.65

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1cccc(Oc2cc3c(=O)n(CC(=O)N4CCC(F)CC4)cnc3cc2NC(=O)COCc2ccc(C(F)(F)F)cc2)c1

Standard InChI:  InChI=1S/C33H33F4N5O5/c1-40(2)24-4-3-5-25(14-24)47-29-15-26-27(38-20-42(32(26)45)17-31(44)41-12-10-23(34)11-13-41)16-28(29)39-30(43)19-46-18-21-6-8-22(9-7-21)33(35,36)37/h3-9,14-16,20,23H,10-13,17-19H2,1-2H3,(H,39,43)

Standard InChI Key:  BCUWSFGSHPDVGA-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4763527

   ---

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: 655.65

Molecular Weight (Monoisotopic): 655.2418

AlogP: 5.39

#Rotatable Bonds: 10

Polar Surface Area: 106.00

Molecular Species: NEUTRAL

HBA: 8

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 11.14

CX Basic pKa: 4.39

CX LogP: 3.55

CX LogD: 3.55

Aromatic Rings: 4

Heavy Atoms: 47

QED Weighted: 0.23

Np Likeness Score: -1.59

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