Methyl 2-(6-(3-chlorophenyl)-4-oxo-7-((3-(4-(trifluoromethyl)phenoxy)propyl)carbamoyl)quinazolin-3(4H)-yl)acetate

ID: ALA4742329

PubChem CID: 156788061

Max Phase: Preclinical

Molecular Formula: C28H23ClF3N3O5

Molecular Weight: 573.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)Cn1cnc2cc(C(=O)NCCCOc3ccc(C(F)(F)F)cc3)c(-c3cccc(Cl)c3)cc2c1=O

Standard InChI:  InChI=1S/C28H23ClF3N3O5/c1-39-25(36)15-35-16-34-24-14-22(21(13-23(24)27(35)38)17-4-2-5-19(29)12-17)26(37)33-10-3-11-40-20-8-6-18(7-9-20)28(30,31)32/h2,4-9,12-14,16H,3,10-11,15H2,1H3,(H,33,37)

Standard InChI Key:  ASXLKFZOIWDSCU-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4742329

   ---

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: 573.96

Molecular Weight (Monoisotopic): 573.1278

AlogP: 5.11

#Rotatable Bonds: 9

Polar Surface Area: 99.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.66

CX LogP: 4.48

CX LogD: 4.48

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.22

Np Likeness Score: -1.35

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