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

ID: ALA3938255

PubChem CID: 134148830

Max Phase: Preclinical

Molecular Formula: C27H28N2O6S

Molecular Weight: 508.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-n2c(SCc3cc(OC)c(OC)c(OC)c3)nc3ccc(C)cc3c2=O)c(OC)c1

Standard InChI:  InChI=1S/C27H28N2O6S/c1-16-7-9-20-19(11-16)26(30)29(21-10-8-18(31-2)14-22(21)32-3)27(28-20)36-15-17-12-23(33-4)25(35-6)24(13-17)34-5/h7-14H,15H2,1-6H3

Standard InChI Key:  QURBHNYJXRPMES-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3938255

   ---

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: 508.60

Molecular Weight (Monoisotopic): 508.1668

AlogP: 5.03

#Rotatable Bonds: 9

Polar Surface Area: 81.04

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.37

CX LogD: 5.37

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -1.11

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