3-benzyl-6,7-dimethoxy-2-(3,4,5-trimethoxybenzylthio)quinazolin-4(3H)-one

ID: ALA3967941

PubChem CID: 134150511

Max Phase: Preclinical

Molecular Formula: C27H28N2O6S

Molecular Weight: 508.60

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2nc(SCc3cc(OC)c(OC)c(OC)c3)n(Cc3ccccc3)c(=O)c2cc1OC

Standard InChI:  InChI=1S/C27H28N2O6S/c1-31-21-13-19-20(14-22(21)32-2)28-27(29(26(19)30)15-17-9-7-6-8-10-17)36-16-18-11-23(33-3)25(35-5)24(12-18)34-4/h6-14H,15-16H2,1-5H3

Standard InChI Key:  OSUKXDXDUVHKTJ-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3967941

   ---

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: 4.78

#Rotatable Bonds: 10

Polar Surface Area: 81.04

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 3.40

CX LogP: 4.93

CX LogD: 4.93

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.22

Np Likeness Score: -0.99

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