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

ID: ALA4217221

PubChem CID: 145972861

Max Phase: Preclinical

Molecular Formula: C25H22FN5O4S

Molecular Weight: 507.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(S(=O)(=O)NC(C)c2nc3ccccc3c(=O)n2/N=C/c2cccc(F)c2)cc1

Standard InChI:  InChI=1S/C25H22FN5O4S/c1-16(30-36(34,35)21-12-10-20(11-13-21)28-17(2)32)24-29-23-9-4-3-8-22(23)25(33)31(24)27-15-18-6-5-7-19(26)14-18/h3-16,30H,1-2H3,(H,28,32)/b27-15+

Standard InChI Key:  NEZDYIXTZTVTHX-JFLMPSFJSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4217221

   ---

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: 507.55

Molecular Weight (Monoisotopic): 507.1377

AlogP: 3.42

#Rotatable Bonds: 7

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: 1.92

CX LogP: 3.37

CX LogD: 3.37

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.79

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