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

ID: ALA3947042

PubChem CID: 134148015

Max Phase: Preclinical

Molecular Formula: C26H26N2O6S

Molecular Weight: 494.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CSc2nc3cc(OC)c(OC)cc3c(=O)n2-c2ccc(OC)cc2OC)cc1

Standard InChI:  InChI=1S/C26H26N2O6S/c1-30-17-8-6-16(7-9-17)15-35-26-27-20-14-24(34-5)23(33-4)13-19(20)25(29)28(26)21-11-10-18(31-2)12-22(21)32-3/h6-14H,15H2,1-5H3

Standard InChI Key:  BAZROSOBVPIYPE-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3947042

   ---

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: 494.57

Molecular Weight (Monoisotopic): 494.1512

AlogP: 4.72

#Rotatable Bonds: 9

Polar Surface Area: 81.04

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.86

CX LogD: 4.86

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -1.08

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