SID51085923

ID: ALA2144350

Cas Number: 898421-17-5

PubChem CID: 16803197

Max Phase: Preclinical

Molecular Formula: C23H19N3O4S

Molecular Weight: 433.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1ccc(S(=O)(=O)Nc2ccc(-n3c(C)nc4ccccc4c3=O)cc2)cc1

Standard InChI:  InChI=1S/C23H19N3O4S/c1-15(27)17-7-13-20(14-8-17)31(29,30)25-18-9-11-19(12-10-18)26-16(2)24-22-6-4-3-5-21(22)23(26)28/h3-14,25H,1-2H3

Standard InChI Key:  ZGUGJVFHBCGJQB-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 31 34  0  0  0  0  0  0  0  0999 V2000
   -9.1077    2.9946    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2928    2.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1048    1.7946    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0671    2.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3137    7.1837    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111    0.7486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964   -1.4973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8096    3.7478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9086    1.5029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6111   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5078    3.0010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4096    3.7414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9097    3.0028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2071    0.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964    1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2964   -1.4973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2092    3.7519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5067    1.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7065    2.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4137    5.2414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6486   -1.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929    0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0118    5.2342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5929   -0.7486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.0076    3.7342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7148    5.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.3121    5.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -15.3507    5.3827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0
  1  4  2  0
  1  8  1  0
  1 15  1  0
  2  9  2  0
  5 30  2  0
  6  9  1  0
  6 11  1  0
  6 12  1  0
  7 12  2  0
  7 13  1  0
  8 14  1  0
  9 10  1  0
 10 13  1  0
 10 18  2  0
 11 16  2  0
 11 17  1  0
 12 24  1  0
 13 19  2  0
 14 20  2  0
 14 21  1  0
 15 22  2  0
 15 23  1  0
 16 20  1  0
 17 21  2  0
 18 25  1  0
 19 27  1  0
 22 28  1  0
 23 29  2  0
 25 27  2  0
 26 28  2  0
 26 29  1  0
 26 30  1  0
 30 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2144350

   4-acetyl-N-(4-(2-methyl-4-oxoquinazolin-3(4H)-yl)phenyl)benzenesulfonamide

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 433.49

Molecular Weight (Monoisotopic): 433.1096

AlogP: 3.70

#Rotatable Bonds: 5

Polar Surface Area: 98.13

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.63

CX Basic pKa: 1.34

CX LogP: 2.70

CX LogD: 2.53

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.48

Np Likeness Score: -1.58

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays