N-(3-(4-chlorobenzyl)-2-methyl-4-oxo-3,4-dihydroquinazolin-6-yl)furan-2-carboxamide

ID: ALA5288362

Max Phase: Preclinical

Molecular Formula: C21H16ClN3O3

Molecular Weight: 393.83

Names and Identifiers

Canonical SMILES:  Cc1nc2ccc(NC(=O)c3ccco3)cc2c(=O)n1Cc1ccc(Cl)cc1

Standard InChI:  InChI=1S/C21H16ClN3O3/c1-13-23-18-9-8-16(24-20(26)19-3-2-10-28-19)11-17(18)21(27)25(13)12-14-4-6-15(22)7-5-14/h2-11H,12H2,1H3,(H,24,26)

Standard InChI Key:  XTOKYUSQCYLSHL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -4.3877    0.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6340   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9195    0.9085    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2051   -0.3290    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3673    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528    1.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0818    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7963    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108    1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    0.9085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9398    1.3210    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2253    0.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5108   -0.3290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6528   -1.1540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7203   -1.1495    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5272   -1.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 12 25  2  0
  7 26  1  0
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  3 27  1  0
  1 28  2  0
 28 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5288362

   ---

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: 393.83

Molecular Weight (Monoisotopic): 393.0880

AlogP: 4.25

#Rotatable Bonds: 4

Polar Surface Area: 77.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.47

CX Basic pKa: 5.64

CX LogP: 3.48

CX LogD: 3.47

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.56

Np Likeness Score: -2.08

References

1. Titko T, Perekhoda L, Drapak I, Tsapko Y..  (2020)  Modern trends in diuretics development.,  208  [PMID:33007663] [10.1016/j.ejmech.2020.112855]

Source

Source(1):

• Scientific Literature