Methyl 2-(7-((3-(4-chlorophenyl)propyl)carbamoyl)-6-(3-fluorophenyl)-4-oxoquinazolin-3(4H)-yl)acetate

ID: ALA4764235

PubChem CID: 156788076

Max Phase: Preclinical

Molecular Formula: C27H23ClFN3O4

Molecular Weight: 507.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COC(=O)Cn1cnc2cc(C(=O)NCCCc3ccc(Cl)cc3)c(-c3cccc(F)c3)cc2c1=O

Standard InChI:  InChI=1S/C27H23ClFN3O4/c1-36-25(33)15-32-16-31-24-14-22(26(34)30-11-3-4-17-7-9-19(28)10-8-17)21(13-23(24)27(32)35)18-5-2-6-20(29)12-18/h2,5-10,12-14,16H,3-4,11,15H2,1H3,(H,30,34)

Standard InChI Key:  XZZABADCCSPWDP-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   21.0366   -4.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4764235

   ---

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: 507.95

Molecular Weight (Monoisotopic): 507.1361

AlogP: 4.39

#Rotatable Bonds: 8

Polar Surface Area: 90.29

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.64

CX LogP: 4.50

CX LogD: 4.50

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.28

Np Likeness Score: -1.31

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