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

ID: ALA3976463

PubChem CID: 134151852

Max Phase: Preclinical

Molecular Formula: C26H26N2O4S

Molecular Weight: 462.57

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(CSc2nc3ccc(C)cc3c(=O)n2Cc2ccccc2)cc(OC)c1OC

Standard InChI:  InChI=1S/C26H26N2O4S/c1-17-10-11-21-20(12-17)25(29)28(15-18-8-6-5-7-9-18)26(27-21)33-16-19-13-22(30-2)24(32-4)23(14-19)31-3/h5-14H,15-16H2,1-4H3

Standard InChI Key:  AGKNXKOPENBUQA-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA3976463

   ---

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: 462.57

Molecular Weight (Monoisotopic): 462.1613

AlogP: 5.07

#Rotatable Bonds: 8

Polar Surface Area: 62.58

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 4.16

CX LogP: 5.76

CX LogD: 5.76

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: -1.26

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