(E)-N-(4-(N-(1-(3-(4-nitrobenzylideneamino)-4-oxo-3,4-dihydroquinazolin-2-yl)ethyl)sulfamoyl)phenyl)acetamide

ID: ALA4212727

PubChem CID: 145965085

Max Phase: Preclinical

Molecular Formula: C25H22N6O6S

Molecular Weight: 534.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(S(=O)(=O)NC(C)c2nc3ccccc3c(=O)n2/N=C/c2ccc([N+](=O)[O-])cc2)cc1

Standard InChI:  InChI=1S/C25H22N6O6S/c1-16(29-38(36,37)21-13-9-19(10-14-21)27-17(2)32)24-28-23-6-4-3-5-22(23)25(33)30(24)26-15-18-7-11-20(12-8-18)31(34)35/h3-16,29H,1-2H3,(H,27,32)/b26-15+

Standard InChI Key:  STCSXBSJQJBSPA-CVKSISIWSA-N

Molfile:  

     RDKit          2D

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M  CHG  2  36   1  38  -1
M  END

Alternative Forms

1. Parent:

   

   ALA4212727

   ---

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: 534.55

Molecular Weight (Monoisotopic): 534.1322

AlogP: 3.18

#Rotatable Bonds: 8

Polar Surface Area: 165.66

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 12

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.19

CX Basic pKa: 1.90

CX LogP: 3.16

CX LogD: 3.16

Aromatic Rings: 4

Heavy Atoms: 38

QED Weighted: 0.20

Np Likeness Score: -1.71

References

1. Patel TS, Bhatt JD, Vanparia SF, Patel UH, Dixit RB, Chudasama CJ, Patel BD, Dixit BC..  (2017)  Ionic liquid mediated stereoselective synthesis of alanine linked hybrid quinazoline-4(3H)-one derivatives perturbing the malarial reductase activity in folate pathway.,  25  (24): [PMID:29126742] [10.1016/j.bmc.2017.10.041]

Source

Source(1):

• Scientific Literature