Methyl 2-(6-(3-fluorophenyl)-4-oxo-7-((3-phenylpropyl)carbamoyl)quinazolin-3(4H)-yl)acetate

ID: ALA4740487

PubChem CID: 156788067

Max Phase: Preclinical

Molecular Formula: C27H24FN3O4

Molecular Weight: 473.50

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)Cn1cnc2cc(C(=O)NCCCc3ccccc3)c(-c3cccc(F)c3)cc2c1=O

Standard InChI:  InChI=1S/C27H24FN3O4/c1-35-25(32)16-31-17-30-24-15-22(26(33)29-12-6-9-18-7-3-2-4-8-18)21(14-23(24)27(31)34)19-10-5-11-20(28)13-19/h2-5,7-8,10-11,13-15,17H,6,9,12,16H2,1H3,(H,29,33)

Standard InChI Key:  DHRDLIHXVRXLEA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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 33 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4740487

   ---

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: 473.50

Molecular Weight (Monoisotopic): 473.1751

AlogP: 3.74

#Rotatable Bonds: 8

Polar Surface Area: 90.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 3.64

CX LogP: 3.89

CX LogD: 3.89

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.31

Np Likeness Score: -1.18

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