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

ID: ALA4515750

PubChem CID: 155539911

Max Phase: Preclinical

Molecular Formula: C31H26FN5O4S

Molecular Weight: 583.65

Molecule Type: Unknown

Names and Identifiers

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

Standard InChI:  InChI=1S/C31H26FN5O4S/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:  XNKPKIFRQOJCFZ-FMFFXOCNSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4515750

   ---

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: 583.65

Molecular Weight (Monoisotopic): 583.1690

AlogP: 4.64

#Rotatable Bonds: 9

Polar Surface Area: 122.52

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.19

CX Basic pKa: 1.70

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -1.49

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