3-(2,4-dimethoxyphenyl)-2-(4-methoxybenzylthio)-6-methylquinazolin-4(3H)-one

ID: ALA3942503

PubChem CID: 134146706

Max Phase: Preclinical

Molecular Formula: C25H24N2O4S

Molecular Weight: 448.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccc(OC)cc2OC)cc1

Standard InChI:  InChI=1S/C25H24N2O4S/c1-16-5-11-21-20(13-16)24(28)27(22-12-10-19(30-3)14-23(22)31-4)25(26-21)32-15-17-6-8-18(29-2)9-7-17/h5-14H,15H2,1-4H3

Standard InChI Key:  DVPZOCAYJZREPZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   75.1252   -1.8191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   79.4311   -6.7535    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   72.2773   -2.6495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   75.8300   -1.4084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 29 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3942503

   ---

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: 448.54

Molecular Weight (Monoisotopic): 448.1457

AlogP: 5.01

#Rotatable Bonds: 7

Polar Surface Area: 62.58

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.69

CX LogD: 5.69

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: -1.36

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