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

ID: ALA3959977

PubChem CID: 134155561

Max Phase: Preclinical

Molecular Formula: C26H25ClN2O6S

Molecular Weight: 529.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc2nc(SCc3cc(OC)c(OC)c(OC)c3)n(-c3ccc(Cl)cc3)c(=O)c2cc1OC

Standard InChI:  InChI=1S/C26H25ClN2O6S/c1-31-20-12-18-19(13-21(20)32-2)28-26(29(25(18)30)17-8-6-16(27)7-9-17)36-14-15-10-22(33-3)24(35-5)23(11-15)34-4/h6-13H,14H2,1-5H3

Standard InChI Key:  OGARDDRQZFFEEV-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3959977

   ---

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: 529.01

Molecular Weight (Monoisotopic): 528.1122

AlogP: 5.37

#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: 5.47

CX LogD: 5.47

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.21

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