2-(4-methoxybenzylthio)-3-(4-methoxyphenyl)-6-methylquinazolin-4(3H)-one

ID: ALA3951235

PubChem CID: 134147038

Max Phase: Preclinical

Molecular Formula: C24H22N2O3S

Molecular Weight: 418.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccc(OC)cc2)cc1

Standard InChI:  InChI=1S/C24H22N2O3S/c1-16-4-13-22-21(14-16)23(27)26(18-7-11-20(29-3)12-8-18)24(25-22)30-15-17-5-9-19(28-2)10-6-17/h4-14H,15H2,1-3H3

Standard InChI Key:  ZHVGNNKMTIAKIZ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3951235

   ---

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: 418.52

Molecular Weight (Monoisotopic): 418.1351

AlogP: 5.00

#Rotatable Bonds: 6

Polar Surface Area: 53.35

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 0.28

CX LogP: 5.85

CX LogD: 5.85

Aromatic Rings: 4

Heavy Atoms: 30

QED Weighted: 0.33

Np Likeness Score: -1.47

References

1. El-Messery SM, Hassan GS, Nagi MN, Habib EE, Al-Rashood ST, El-Subbagh HI..  (2016)  Synthesis, biological evaluation and molecular modeling study of some new methoxylated 2-benzylthio-quinazoline-4(3H)-ones as nonclassical antifolates.,  26  (19): [PMID:27554444] [10.1016/j.bmcl.2016.08.022]

Source

Source(1):

• Scientific Literature