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

ID: ALA3962862

PubChem CID: 134151602

Max Phase: Preclinical

Molecular Formula: C24H22N2O4S

Molecular Weight: 434.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C24H22N2O4S/c1-28-18-11-9-16(10-12-18)15-31-24-25-20-14-22(30-3)21(29-2)13-19(20)23(27)26(24)17-7-5-4-6-8-17/h4-14H,15H2,1-3H3

Standard InChI Key:  HKBXGYLZIOBALE-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   52.4498  -23.9773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   49.5822  -20.6867    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   53.8881  -25.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   54.6004  -25.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   46.7343  -21.5172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.7329  -23.1688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   46.7341  -20.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 29 31  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3962862

   ---

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: 434.52

Molecular Weight (Monoisotopic): 434.1300

AlogP: 4.70

#Rotatable Bonds: 7

Polar Surface Area: 62.58

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.18

CX LogD: 5.18

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: -1.28

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