Methyl 2-(6-(3-(dimethylamino)phenoxy)-7-(2-((4-fluorobenzyl)oxy)acetamido)-4-oxoquinazolin-3(4H)-yl)acetate

ID: ALA4740705

PubChem CID: 162645004

Max Phase: Preclinical

Molecular Formula: C28H27FN4O6

Molecular Weight: 534.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)Cn1cnc2cc(NC(=O)COCc3ccc(F)cc3)c(Oc3cccc(N(C)C)c3)cc2c1=O

Standard InChI:  InChI=1S/C28H27FN4O6/c1-32(2)20-5-4-6-21(11-20)39-25-12-22-23(30-17-33(28(22)36)14-27(35)37-3)13-24(25)31-26(34)16-38-15-18-7-9-19(29)10-8-18/h4-13,17H,14-16H2,1-3H3,(H,31,34)

Standard InChI Key:  BLJXVVQWQFUPEN-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4740705

   ---

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: 534.54

Molecular Weight (Monoisotopic): 534.1915

AlogP: 3.72

#Rotatable Bonds: 10

Polar Surface Area: 111.99

Molecular Species: NEUTRAL

HBA: 9

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 10

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.14

CX Basic pKa: 4.35

CX LogP: 3.11

CX LogD: 3.11

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -1.64

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