5-[(2,4-dioxoquinazolin-1-yl)methyl]-2-fluoro-N-(1-isopropylpyrrolidin-3-yl)benzamide

ID: ALA5206960

PubChem CID: 168297213

Max Phase: Preclinical

Molecular Formula: C23H25FN4O3

Molecular Weight: 424.48

Names and Identifiers

Canonical SMILES:  CC(C)N1CCC(NC(=O)c2cc(Cn3c(=O)[nH]c(=O)c4ccccc43)ccc2F)C1

Standard InChI:  InChI=1S/C23H25FN4O3/c1-14(2)27-10-9-16(13-27)25-22(30)18-11-15(7-8-19(18)24)12-28-20-6-4-3-5-17(20)21(29)26-23(28)31/h3-8,11,14,16H,9-10,12-13H2,1-2H3,(H,25,30)(H,26,29,31)

Standard InChI Key:  ILIZMUJQDABUBM-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -2.3437    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291    1.2376    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6291    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3437   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2270   -1.2374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9416   -0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0278   -0.0045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8347    0.1668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -0.5473    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -1.1603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5124   -2.4754    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0722   -0.5473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848    0.1672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4848   -1.2620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 20 21  2  0
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 22 23  1  0
 24 23  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 23  1  0
 17 28  1  0
 26 29  1  0
 29 30  1  0
 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5206960

   ---

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: 424.48

Molecular Weight (Monoisotopic): 424.1911

AlogP: 2.09

#Rotatable Bonds: 5

Polar Surface Area: 87.20

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.64

CX Basic pKa: 8.37

CX LogP: 2.10

CX LogD: 1.25

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.66

Np Likeness Score: -1.95

References

1. Liu T, Song S, Wang X, Hao J..  (2021)  Small-molecule inhibitors of breast cancer-related targets: Potential therapeutic agents for breast cancer.,  210  [PMID:33158576] [10.1016/j.ejmech.2020.112954]

Source

Source(1):

• Scientific Literature