4-[[3-(2-chloro-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl)-4-fluoro-phenyl]methyl]-2H-phthalazin-1-one

ID: ALA5198673

PubChem CID: 168286021

Max Phase: Preclinical

Molecular Formula: C23H17ClFN5O2

Molecular Weight: 449.87

Names and Identifiers

Canonical SMILES:  O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCc2nc(Cl)ncc2C1

Standard InChI:  InChI=1S/C23H17ClFN5O2/c24-23-26-11-14-12-30(8-7-19(14)27-23)22(32)17-9-13(5-6-18(17)25)10-20-15-3-1-2-4-16(15)21(31)29-28-20/h1-6,9,11H,7-8,10,12H2,(H,29,31)

Standard InChI Key:  ADOJMDVGXCWYQC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -3.9280    1.6502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2161    1.2383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.7868    1.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.4131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    0.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5015    2.4761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3546   -2.4748    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3546    0.0009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -1.2367    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -1.2367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4985   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7839   -2.4745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0693   -2.0620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2112   -0.8259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9261   -1.2384    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9279   -2.0594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2162   -2.4761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6426   -2.4720    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  1  0
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  9  8  1  0
 10  9  2  0
  4 10  1  0
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 10 12  1  0
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 24 23  1  0
 25 24  2  0
 26 25  1  0
 27 26  1  0
 22 27  1  0
 24 28  1  0
 29 28  2  0
 30 29  1  0
 31 30  2  0
 25 31  1  0
 30 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5198673

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 449.87

Molecular Weight (Monoisotopic): 449.1055

AlogP: 3.29

#Rotatable Bonds: 3

Polar Surface Area: 91.84

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.96

CX Basic pKa: ┄

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.48

Np Likeness Score: -1.78

References

1. Lin S, Zhang X, Yu Z, Huang X, Xu J, Liu Y, Wu L..  (2022)  Synthesis of novel dual target inhibitors of PARP and EGFR and their antitumor activities in triple negative breast cancers.,  61  [PMID:35393219] [10.1016/j.bmc.2022.116739]

Source

Source(1):

• Scientific Literature