6,7-dimethoxy-2-(4-methoxybenzylthio)-3-(2-methoxyphenyl)quinazolin-4(3H)-one

ID: ALA3973809

PubChem CID: 134153056

Max Phase: Preclinical

Molecular Formula: C25H24N2O5S

Molecular Weight: 464.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccccc2OC)cc1

Standard InChI:  InChI=1S/C25H24N2O5S/c1-29-17-11-9-16(10-12-17)15-33-25-26-19-14-23(32-4)22(31-3)13-18(19)24(28)27(25)20-7-5-6-8-21(20)30-2/h5-14H,15H2,1-4H3

Standard InChI Key:  WXYAGMBLAJCNIH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   75.6571  -24.8218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   67.7910  -21.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   71.3436  -19.8929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2 31  1  0
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 31 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3973809

   ---

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: 464.54

Molecular Weight (Monoisotopic): 464.1406

AlogP: 4.71

#Rotatable Bonds: 8

Polar Surface Area: 71.81

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: -1.20

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