6-methyl-3-p-tolyl-2-(3,4,5-trimethoxybenzylthio)quinazolin-4(3H)-one

ID: ALA3962703

PubChem CID: 134152091

Max Phase: Preclinical

Molecular Formula: C26H26N2O4S

Molecular Weight: 462.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(CSc2nc3ccc(C)cc3c(=O)n2-c2ccc(C)cc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C26H26N2O4S/c1-16-6-9-19(10-7-16)28-25(29)20-12-17(2)8-11-21(20)27-26(28)33-15-18-13-22(30-3)24(32-5)23(14-18)31-4/h6-14H,15H2,1-5H3

Standard InChI Key:  FYKUFLDVBBXGQA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   86.5354  -22.5292    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   90.8302  -25.8078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   89.4137  -28.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 14 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3962703

   ---

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: 462.57

Molecular Weight (Monoisotopic): 462.1613

AlogP: 5.32

#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: 0.32

CX LogP: 6.20

CX LogD: 6.20

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -1.23

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