(E)-N-(4-(N-((3-(4-bromobenzylideneamino)-4-oxo-3,4-dihydroquinazolin-2-yl)-2-phenylethyl)sulfamoyl)phenyl)acetamide

ID: ALA4446041

PubChem CID: 155518182

Max Phase: Preclinical

Molecular Formula: C31H26BrN5O4S

Molecular Weight: 644.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(S(=O)(=O)NC(Cc2ccccc2)c2nc3ccccc3c(=O)n2/N=C/c2ccc(Br)cc2)cc1

Standard InChI:  InChI=1S/C31H26BrN5O4S/c1-21(38)34-25-15-17-26(18-16-25)42(40,41)36-29(19-22-7-3-2-4-8-22)30-35-28-10-6-5-9-27(28)31(39)37(30)33-20-23-11-13-24(32)14-12-23/h2-18,20,29,36H,19H2,1H3,(H,34,38)/b33-20+

Standard InChI Key:  YXDXSBUFJWHEMC-FMFFXOCNSA-N

Molfile:  

 
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   33.3906   -9.9490    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
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 38 40  2  0
 13 41  2  0
 24 42  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4446041

   ---

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: 644.55

Molecular Weight (Monoisotopic): 643.0889

AlogP: 5.26

#Rotatable Bonds: 9

Polar Surface Area: 122.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.19

CX Basic pKa: 1.70

CX LogP: 5.65

CX LogD: 5.65

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.21

Np Likeness Score: -1.37

References

1. Patel TS, Bhatt JD, Dixit RB, Chudasama CJ, Patel BD, Dixit BC..  (2019)  Green synthesis, biological evaluation, molecular docking studies and 3D-QSAR analysis of novel phenylalanine linked quinazoline-4(3H)-one-sulphonamide hybrid entities distorting the malarial reductase activity in folate pathway.,  27  (16): [PMID:31272837] [10.1016/j.bmc.2019.06.038]

Source

Source(1):

• Scientific Literature