Methyl 2-(6-(3-morpholinophenoxy)-4-oxo-7-(4-(4-(trifluoromethyl)phenoxy)butanamido)quinazolin-3(4H)-yl)acetate

ID: ALA4763678

PubChem CID: 162661992

Max Phase: Preclinical

Molecular Formula: C32H31F3N4O7

Molecular Weight: 640.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)Cn1cnc2cc(NC(=O)CCCOc3ccc(C(F)(F)F)cc3)c(Oc3cccc(N4CCOCC4)c3)cc2c1=O

Standard InChI:  InChI=1S/C32H31F3N4O7/c1-43-30(41)19-39-20-36-26-18-27(37-29(40)6-3-13-45-23-9-7-21(8-10-23)32(33,34)35)28(17-25(26)31(39)42)46-24-5-2-4-22(16-24)38-11-14-44-15-12-38/h2,4-5,7-10,16-18,20H,3,6,11-15,19H2,1H3,(H,37,40)

Standard InChI Key:  QEXLOMXRNXSROR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4763678

   ---

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: 640.62

Molecular Weight (Monoisotopic): 640.2145

AlogP: 5.01

#Rotatable Bonds: 11

Polar Surface Area: 121.22

Molecular Species: NEUTRAL

HBA: 10

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 11

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 3

CX Acidic pKa: 11.86

CX Basic pKa: 4.24

CX LogP: 4.12

CX LogD: 4.12

Aromatic Rings: 4

Heavy Atoms: 46

QED Weighted: 0.18

Np Likeness Score: -1.53

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