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

ID: ALA4202604

PubChem CID: 145975506

Max Phase: Preclinical

Molecular Formula: C26H25N5O4S

Molecular Weight: 503.58

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C26H25N5O4S/c1-17-8-10-20(11-9-17)16-27-31-25(29-24-7-5-4-6-23(24)26(31)33)18(2)30-36(34,35)22-14-12-21(13-15-22)28-19(3)32/h4-16,18,30H,1-3H3,(H,28,32)/b27-16+

Standard InChI Key:  ACBAUMZBXLYKEO-JVWAILMASA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA4202604

   ---

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: 503.58

Molecular Weight (Monoisotopic): 503.1627

AlogP: 3.59

#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: 1.94

CX LogP: 3.74

CX LogD: 3.74

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.37

Np Likeness Score: -1.60

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